GENERAL INFO

Title: 000264052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167227
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: -1084.37491230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2163 3.7171 -2.9637 5.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5334 -104.3300 -106.3856 11.4636 0.8591 4.1241

JOB |

Energies

Energy Value Units
SCF Done: -1084.37487915 Eh
Zero-point correction 0.219081 Eh
Thermal correction to Energy 0.234823 Eh
Thermal correction to Enthalpy 0.235767 Eh
Thermal correction to Gibbs Free Energy 0.172439 Eh
Sum of electronic and zero-point Energies -1084.155798 Eh
Sum of electronic and thermal Energies -1084.140056 Eh
Sum of electronic and thermal Enthalpies -1084.139112 Eh
Sum of electronic and thermal Free Energies -1084.202440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0525 4.1045 -2.5403 5.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5953 -105.4874 -105.2327 10.1217 2.8913 4.1182

Report data Creative Commons License
This HTML file Creative Commons License