GENERAL INFO

Title: 000104612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 3 S 2
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: -1400.55523770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6494 3.8311 1.1570 5.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0892 -83.8196 -101.6613 -18.7377 9.3173 -0.0849

JOB |

Energies

Energy Value Units
SCF Done: -1400.55521636 Eh
Zero-point correction 0.125613 Eh
Thermal correction to Energy 0.139472 Eh
Thermal correction to Enthalpy 0.140416 Eh
Thermal correction to Gibbs Free Energy 0.084720 Eh
Sum of electronic and zero-point Energies -1400.429604 Eh
Sum of electronic and thermal Energies -1400.415744 Eh
Sum of electronic and thermal Enthalpies -1400.414800 Eh
Sum of electronic and thermal Free Energies -1400.470496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7373 3.7029 1.2864 5.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5866 -85.3807 -102.1069 -19.0901 9.1001 0.6567

Report data Creative Commons License
This HTML file Creative Commons License