GENERAL INFO

Title: 000288102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2OS
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: -1084.36998043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2933 1.1922 -2.7698 3.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7959 -112.9689 -109.8686 -4.6863 -3.1113 13.2606

JOB |

Energies

Energy Value Units
SCF Done: -1084.36994560 Eh
Zero-point correction 0.219498 Eh
Thermal correction to Energy 0.235475 Eh
Thermal correction to Enthalpy 0.236419 Eh
Thermal correction to Gibbs Free Energy 0.174271 Eh
Sum of electronic and zero-point Energies -1084.150447 Eh
Sum of electronic and thermal Energies -1084.134470 Eh
Sum of electronic and thermal Enthalpies -1084.133526 Eh
Sum of electronic and thermal Free Energies -1084.195675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1914 0.2303 -3.0481 3.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4572 -105.1422 -118.7639 -5.4322 0.2878 10.9493

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