GENERAL INFO

Title: ametryn_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403258
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: -1025.42632046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1162 -1.2340 -0.2159 3.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7699 -85.6784 -101.8810 -6.3266 -0.8258 0.9321

JOB |

Energies

Energy Value Units
SCF Done: -1025.42632046 Eh
Zero-point correction 0.268224 Eh
Thermal correction to Energy 0.285301 Eh
Thermal correction to Enthalpy 0.286245 Eh
Thermal correction to Gibbs Free Energy 0.222436 Eh
Sum of electronic and zero-point Energies -1025.158097 Eh
Sum of electronic and thermal Energies -1025.141019 Eh
Sum of electronic and thermal Enthalpies -1025.140075 Eh
Sum of electronic and thermal Free Energies -1025.203884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1162 -1.2340 -0.2159 3.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7699 -85.6784 -101.8810 -6.3266 -0.8258 0.9321

JOB |

Energies

Energy Value Units
SCF Done: -1025.42632046 Eh

Energy Value Units
HF -1025.4263205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1162 -1.2341 -0.2159 3.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7699 -85.6784 -101.8810 -6.3266 -0.8258 0.9321

JOB |

Energies

Energy Value Units
SCF Done: -1025.42632046 Eh

Energy Value Units
HF -1025.4263205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1162 -1.2341 -0.2159 3.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7699 -85.6784 -101.8810 -6.3266 -0.8258 0.9321

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1025.47654738 Eh

Energy Value Units
HF -1025.4765474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0316 -1.1770 -0.2090 3.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4490 -85.5283 -101.5144 -6.0207 -0.7699 0.9734

Report data Creative Commons License
This HTML file Creative Commons License