GENERAL INFO

Title: 000255832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NS
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: -917.084694253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5710 -1.0096 -1.1799 2.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0392 -78.6295 -93.9556 -4.0428 -1.5884 4.1361

JOB |

Energies

Energy Value Units
SCF Done: -917.084711506 Eh
Zero-point correction 0.215179 Eh
Thermal correction to Energy 0.228465 Eh
Thermal correction to Enthalpy 0.229409 Eh
Thermal correction to Gibbs Free Energy 0.174903 Eh
Sum of electronic and zero-point Energies -916.869532 Eh
Sum of electronic and thermal Energies -916.856247 Eh
Sum of electronic and thermal Enthalpies -916.855303 Eh
Sum of electronic and thermal Free Energies -916.909809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1076 -1.6026 1.0409 2.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7461 -82.3641 -94.1167 6.5842 -2.0603 -2.7696

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