GENERAL INFO

Title: 000273585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170462
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: -917.078329873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5962 1.2565 -1.0356 2.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4884 -81.0075 -88.9012 2.9754 3.0738 2.4661

JOB |

Energies

Energy Value Units
SCF Done: -917.078324408 Eh
Zero-point correction 0.216594 Eh
Thermal correction to Energy 0.229722 Eh
Thermal correction to Enthalpy 0.230666 Eh
Thermal correction to Gibbs Free Energy 0.175484 Eh
Sum of electronic and zero-point Energies -916.861730 Eh
Sum of electronic and thermal Energies -916.848603 Eh
Sum of electronic and thermal Enthalpies -916.847658 Eh
Sum of electronic and thermal Free Energies -916.902840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5531 1.5174 -0.6944 2.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4616 -82.6948 -87.3507 2.9758 4.2543 3.1450

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