GENERAL INFO

Title: 000075201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 4 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: -1038.48115299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0420 -5.8791 -0.1625 5.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7356 -75.4268 -80.6576 5.2280 -0.1440 0.3554

JOB |

Energies

Energy Value Units
SCF Done: -1038.48115370 Eh
Zero-point correction 0.099862 Eh
Thermal correction to Energy 0.111008 Eh
Thermal correction to Enthalpy 0.111952 Eh
Thermal correction to Gibbs Free Energy 0.061642 Eh
Sum of electronic and zero-point Energies -1038.381292 Eh
Sum of electronic and thermal Energies -1038.370146 Eh
Sum of electronic and thermal Enthalpies -1038.369202 Eh
Sum of electronic and thermal Free Energies -1038.419511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8344 -5.6841 0.0103 5.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7550 -78.6043 -80.6697 -7.3937 0.0438 -0.0673

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