GENERAL INFO

Title: 000286752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O3S
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: -1078.73645006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4884 -3.6648 0.0023 6.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9791 -90.7645 -95.3202 -18.4543 -0.0030 0.0497

JOB |

Energies

Energy Value Units
SCF Done: -1078.73644703 Eh
Zero-point correction 0.136785 Eh
Thermal correction to Energy 0.149646 Eh
Thermal correction to Enthalpy 0.150590 Eh
Thermal correction to Gibbs Free Energy 0.095063 Eh
Sum of electronic and zero-point Energies -1078.599662 Eh
Sum of electronic and thermal Energies -1078.586801 Eh
Sum of electronic and thermal Enthalpies -1078.585857 Eh
Sum of electronic and thermal Free Energies -1078.641384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3052 3.9253 -0.0019 6.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6477 -91.3327 -95.3202 -18.6076 0.0097 0.0029

Report data Creative Commons License
This HTML file Creative Commons License