GENERAL INFO

Title: 000020559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -800.535472601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4516 -2.6126 1.2015 4.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8000 -72.3491 -69.1067 -8.5367 2.7458 -3.4326

JOB |

Energies

Energy Value Units
SCF Done: -800.535477874 Eh
Zero-point correction 0.154697 Eh
Thermal correction to Energy 0.164594 Eh
Thermal correction to Enthalpy 0.165538 Eh
Thermal correction to Gibbs Free Energy 0.116871 Eh
Sum of electronic and zero-point Energies -800.380780 Eh
Sum of electronic and thermal Energies -800.370884 Eh
Sum of electronic and thermal Enthalpies -800.369940 Eh
Sum of electronic and thermal Free Energies -800.418607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9504 2.1191 0.2955 4.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6691 -65.9868 -72.5909 4.3984 2.6600 -3.7934

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