GENERAL INFO

Title: 000033462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 1 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: -852.479404472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5102 2.2192 -0.0001 3.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1893 -63.6990 -75.9585 3.4840 0.0016 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -852.479416859 Eh
Zero-point correction 0.119788 Eh
Thermal correction to Energy 0.129379 Eh
Thermal correction to Enthalpy 0.130323 Eh
Thermal correction to Gibbs Free Energy 0.085363 Eh
Sum of electronic and zero-point Energies -852.359628 Eh
Sum of electronic and thermal Energies -852.350038 Eh
Sum of electronic and thermal Enthalpies -852.349094 Eh
Sum of electronic and thermal Free Energies -852.394054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6114 -2.0992 0.0001 3.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4931 -64.1672 -75.9583 -4.9004 -0.0015 0.0001

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