GENERAL INFO

Title: 000083730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 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: -683.938671390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3479 1.7653 -1.7355 3.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3616 -47.2271 -55.5736 7.4471 -4.8260 1.4312

JOB |

Energies

Energy Value Units
SCF Done: -683.938671630 Eh
Zero-point correction 0.091565 Eh
Thermal correction to Energy 0.098955 Eh
Thermal correction to Enthalpy 0.099900 Eh
Thermal correction to Gibbs Free Energy 0.058429 Eh
Sum of electronic and zero-point Energies -683.847107 Eh
Sum of electronic and thermal Energies -683.839716 Eh
Sum of electronic and thermal Enthalpies -683.838772 Eh
Sum of electronic and thermal Free Energies -683.880243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2894 -1.6649 1.9049 3.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0230 -46.7960 -56.3240 -7.3766 6.3510 1.7067

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