GENERAL INFO

Title: 000094929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 O 2 S 1
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: -1116.73143598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3877 -0.8150 0.0630 4.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2813 -101.4131 -101.0821 -5.1459 0.0841 -0.0573

JOB |

Energies

Energy Value Units
SCF Done: -1116.73143454 Eh
Zero-point correction 0.211900 Eh
Thermal correction to Energy 0.228742 Eh
Thermal correction to Enthalpy 0.229686 Eh
Thermal correction to Gibbs Free Energy 0.166935 Eh
Sum of electronic and zero-point Energies -1116.519535 Eh
Sum of electronic and thermal Energies -1116.502692 Eh
Sum of electronic and thermal Enthalpies -1116.501748 Eh
Sum of electronic and thermal Free Energies -1116.564500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3816 0.8491 0.0078 4.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9014 -101.3185 -101.0835 -4.9689 -0.0273 0.0019

Report data Creative Commons License
This HTML file Creative Commons License