GENERAL INFO

Title: ametryn_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403257
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

JOB |

Energies

Energy Value Units
SCF Done: -1025.42632703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5081 -1.1570 0.3331 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8876 -85.5199 -101.9103 -5.3249 -0.5449 0.6201

JOB |

Energies

Energy Value Units
SCF Done: -1025.42632703 Eh
Zero-point correction 0.268233 Eh
Thermal correction to Energy 0.285305 Eh
Thermal correction to Enthalpy 0.286249 Eh
Thermal correction to Gibbs Free Energy 0.222465 Eh
Sum of electronic and zero-point Energies -1025.158094 Eh
Sum of electronic and thermal Energies -1025.141022 Eh
Sum of electronic and thermal Enthalpies -1025.140078 Eh
Sum of electronic and thermal Free Energies -1025.203863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5081 -1.1570 0.3331 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8876 -85.5199 -101.9103 -5.3249 -0.5449 0.6201

JOB |

Energies

Energy Value Units
SCF Done: -1025.42632703 Eh

Energy Value Units
HF -1025.426327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5080 -1.1570 0.3331 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8876 -85.5199 -101.9103 -5.3249 -0.5449 0.6201

JOB |

Energies

Energy Value Units
SCF Done: -1025.42632703 Eh

Energy Value Units
HF -1025.426327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5080 -1.1570 0.3331 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8876 -85.5199 -101.9103 -5.3249 -0.5449 0.6201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1025.47651899 Eh

Energy Value Units
HF -1025.476519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4345 -1.1431 0.3246 2.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5214 -85.5246 -101.5480 -5.1754 -0.6016 0.6177

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