GENERAL INFO

Title: 000076256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 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: -926.337834718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3954 -0.0225 0.0043 4.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4249 -73.1439 -76.5341 -7.2343 0.0168 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -926.337850473 Eh
Zero-point correction 0.101296 Eh
Thermal correction to Energy 0.110438 Eh
Thermal correction to Enthalpy 0.111382 Eh
Thermal correction to Gibbs Free Energy 0.066071 Eh
Sum of electronic and zero-point Energies -926.236554 Eh
Sum of electronic and thermal Energies -926.227413 Eh
Sum of electronic and thermal Enthalpies -926.226468 Eh
Sum of electronic and thermal Free Energies -926.271779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3731 0.4445 0.0043 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4592 -74.4936 -76.5343 -7.6316 -0.0173 -0.0022

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