GENERAL INFO

Title: 000275321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -855.967328712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8252 -4.6058 -0.1841 4.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2814 -80.7918 -72.5157 -9.0484 -1.0273 -1.3108

JOB |

Energies

Energy Value Units
SCF Done: -855.967331814 Eh
Zero-point correction 0.180680 Eh
Thermal correction to Energy 0.195019 Eh
Thermal correction to Enthalpy 0.195964 Eh
Thermal correction to Gibbs Free Energy 0.137418 Eh
Sum of electronic and zero-point Energies -855.786652 Eh
Sum of electronic and thermal Energies -855.772312 Eh
Sum of electronic and thermal Enthalpies -855.771368 Eh
Sum of electronic and thermal Free Energies -855.829914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7204 -4.6133 -0.3561 4.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6834 -81.6893 -72.3257 8.1201 -0.1042 0.2156

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