GENERAL INFO

Title: 000215885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127150
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: -917.068238987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1649 -3.4571 -0.4780 3.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9064 -93.1519 -94.4380 -4.5148 5.1156 3.6446

JOB |

Energies

Energy Value Units
SCF Done: -917.068236896 Eh
Zero-point correction 0.216698 Eh
Thermal correction to Energy 0.230110 Eh
Thermal correction to Enthalpy 0.231054 Eh
Thermal correction to Gibbs Free Energy 0.174546 Eh
Sum of electronic and zero-point Energies -916.851539 Eh
Sum of electronic and thermal Energies -916.838127 Eh
Sum of electronic and thermal Enthalpies -916.837183 Eh
Sum of electronic and thermal Free Energies -916.893691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1351 -3.4058 -0.7689 3.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9963 -94.1600 -93.6591 -4.6987 4.7710 4.0139

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