GENERAL INFO

Title: ametryn_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403254
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H17N5S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1025.45053074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3136 -1.8018 0.2611 4.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0452 -80.3037 -101.9605 -8.6029 0.9961 -1.3311

JOB |

Energies

Energy Value Units
SCF Done: -1025.45053074 Eh
Zero-point correction 0.267445 Eh
Thermal correction to Energy 0.284595 Eh
Thermal correction to Enthalpy 0.285539 Eh
Thermal correction to Gibbs Free Energy 0.221280 Eh
Sum of electronic and zero-point Energies -1025.183085 Eh
Sum of electronic and thermal Energies -1025.165936 Eh
Sum of electronic and thermal Enthalpies -1025.164992 Eh
Sum of electronic and thermal Free Energies -1025.229251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3136 -1.8018 0.2611 4.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0452 -80.3037 -101.9605 -8.6029 0.9961 -1.3311

JOB |

Energies

Energy Value Units
SCF Done: -1025.45053074 Eh

Energy Value Units
HF -1025.4505307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3136 -1.8018 0.2611 4.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0452 -80.3037 -101.9605 -8.6029 0.9961 -1.3311

JOB |

Energies

Energy Value Units
SCF Done: -1025.45053074 Eh

Energy Value Units
HF -1025.4505307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3136 -1.8018 0.2611 4.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0452 -80.3037 -101.9605 -8.6029 0.9961 -1.3311

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1025.50005124 Eh

Energy Value Units
HF -1025.5000512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2202 -1.7565 0.2572 4.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5791 -80.0444 -101.6181 -8.4266 0.9616 -1.3931

Report data Creative Commons License
This HTML file Creative Commons License