GENERAL INFO

Title: 000117078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -965.540727372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1512 3.3009 -1.6117 8.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0191 -86.1437 -84.0603 -2.0859 -9.9049 -4.4675

JOB |

Energies

Energy Value Units
SCF Done: -965.540699986 Eh
Zero-point correction 0.125656 Eh
Thermal correction to Energy 0.138274 Eh
Thermal correction to Enthalpy 0.139218 Eh
Thermal correction to Gibbs Free Energy 0.084045 Eh
Sum of electronic and zero-point Energies -965.415044 Eh
Sum of electronic and thermal Energies -965.402426 Eh
Sum of electronic and thermal Enthalpies -965.401482 Eh
Sum of electronic and thermal Free Energies -965.456655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9409 -3.7261 -1.6051 8.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2827 -85.5241 -86.0754 -1.2197 10.4864 3.8522

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