GENERAL INFO

Title: 000045906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -933.159454729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 -0.4944 0.0245 1.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1222 -87.2578 -93.8856 0.1660 0.0844 -0.3044

JOB |

Energies

Energy Value Units
SCF Done: -933.159387501 Eh
Zero-point correction 0.208118 Eh
Thermal correction to Energy 0.220149 Eh
Thermal correction to Enthalpy 0.221093 Eh
Thermal correction to Gibbs Free Energy 0.170312 Eh
Sum of electronic and zero-point Energies -932.951270 Eh
Sum of electronic and thermal Energies -932.939239 Eh
Sum of electronic and thermal Enthalpies -932.938294 Eh
Sum of electronic and thermal Free Energies -932.989075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0548 0.4426 0.0226 1.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5767 -87.2879 -93.8862 1.6648 -0.0508 0.2938

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