GENERAL INFO

Title: 000192910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -838.618702278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1638 -4.4964 -0.0001 4.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0913 -77.7912 -82.3777 -8.6530 0.0040 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -838.618650131 Eh
Zero-point correction 0.163470 Eh
Thermal correction to Energy 0.173229 Eh
Thermal correction to Enthalpy 0.174173 Eh
Thermal correction to Gibbs Free Energy 0.128112 Eh
Sum of electronic and zero-point Energies -838.455180 Eh
Sum of electronic and thermal Energies -838.445421 Eh
Sum of electronic and thermal Enthalpies -838.444477 Eh
Sum of electronic and thermal Free Energies -838.490538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8686 4.4150 -0.0005 4.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7099 -73.2952 -82.3757 9.3564 -0.0018 0.0028

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