GENERAL INFO

Title: 000141853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 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: -797.137501257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5072 4.2596 0.0030 7.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7120 -63.4258 -65.6575 -3.9948 0.0307 0.0210

JOB |

Energies

Energy Value Units
SCF Done: -797.137513492 Eh
Zero-point correction 0.100414 Eh
Thermal correction to Energy 0.109780 Eh
Thermal correction to Enthalpy 0.110724 Eh
Thermal correction to Gibbs Free Energy 0.064357 Eh
Sum of electronic and zero-point Energies -797.037100 Eh
Sum of electronic and thermal Energies -797.027734 Eh
Sum of electronic and thermal Enthalpies -797.026790 Eh
Sum of electronic and thermal Free Energies -797.073157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1864 4.7135 -0.0022 7.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2275 -62.8109 -65.6576 -5.2107 0.0198 0.0002

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