GENERAL INFO

Title: 000287070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2OS
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: -1046.23591152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4278 -2.1701 1.2803 2.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9265 -102.9205 -94.6092 -1.9451 3.9058 0.0508

JOB |

Energies

Energy Value Units
SCF Done: -1046.23590453 Eh
Zero-point correction 0.212781 Eh
Thermal correction to Energy 0.227736 Eh
Thermal correction to Enthalpy 0.228680 Eh
Thermal correction to Gibbs Free Energy 0.167451 Eh
Sum of electronic and zero-point Energies -1046.023124 Eh
Sum of electronic and thermal Energies -1046.008168 Eh
Sum of electronic and thermal Enthalpies -1046.007224 Eh
Sum of electronic and thermal Free Energies -1046.068454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4987 -1.6689 -1.8317 2.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9348 -102.0387 -95.8652 0.1527 3.9213 -2.5642

Report data Creative Commons License
This HTML file Creative Commons License