GENERAL INFO

Title: 000070739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -759.032110443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7556 1.8359 0.4870 6.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2975 -52.0011 -61.0860 4.7394 1.0244 0.9324

JOB |

Energies

Energy Value Units
SCF Done: -759.032105259 Eh
Zero-point correction 0.095674 Eh
Thermal correction to Energy 0.103760 Eh
Thermal correction to Enthalpy 0.104704 Eh
Thermal correction to Gibbs Free Energy 0.061401 Eh
Sum of electronic and zero-point Energies -758.936432 Eh
Sum of electronic and thermal Energies -758.928345 Eh
Sum of electronic and thermal Enthalpies -758.927401 Eh
Sum of electronic and thermal Free Energies -758.970704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5128 2.5170 0.0736 6.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6467 -53.6505 -61.1620 -6.3402 -0.1760 -0.1331

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