GENERAL INFO

Title: 000064789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 3 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: -1002.61560521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8044 0.3182 -0.0016 7.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0023 -93.6109 -92.3957 -6.0416 -0.0045 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1002.61558854 Eh
Zero-point correction 0.126801 Eh
Thermal correction to Energy 0.138546 Eh
Thermal correction to Enthalpy 0.139490 Eh
Thermal correction to Gibbs Free Energy 0.089254 Eh
Sum of electronic and zero-point Energies -1002.488788 Eh
Sum of electronic and thermal Energies -1002.477042 Eh
Sum of electronic and thermal Enthalpies -1002.476098 Eh
Sum of electronic and thermal Free Energies -1002.526334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7820 -0.6663 0.0010 7.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2302 -91.7469 -92.3958 -9.2030 0.0002 -0.0030

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