GENERAL INFO

Title: 000121804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 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: -949.640639213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 -3.0413 -1.0368 3.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9380 -80.7341 -87.6558 4.1967 2.0842 1.1102

JOB |

Energies

Energy Value Units
SCF Done: -949.640658151 Eh
Zero-point correction 0.140927 Eh
Thermal correction to Energy 0.152074 Eh
Thermal correction to Enthalpy 0.153018 Eh
Thermal correction to Gibbs Free Energy 0.101758 Eh
Sum of electronic and zero-point Energies -949.499731 Eh
Sum of electronic and thermal Energies -949.488584 Eh
Sum of electronic and thermal Enthalpies -949.487640 Eh
Sum of electronic and thermal Free Energies -949.538900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1526 3.0346 -1.3350 3.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8243 -80.9721 -87.5580 0.7497 -2.0883 -1.3883

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