GENERAL INFO

Title: 000290422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2S
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: -1198.78278008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3655 -0.8273 -1.8838 2.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8377 -117.3080 -132.3357 -9.2620 -2.1535 -13.7894

JOB |

Energies

Energy Value Units
SCF Done: -1198.78272150 Eh
Zero-point correction 0.251584 Eh
Thermal correction to Energy 0.269099 Eh
Thermal correction to Enthalpy 0.270043 Eh
Thermal correction to Gibbs Free Energy 0.203524 Eh
Sum of electronic and zero-point Energies -1198.531137 Eh
Sum of electronic and thermal Energies -1198.513623 Eh
Sum of electronic and thermal Enthalpies -1198.512679 Eh
Sum of electronic and thermal Free Energies -1198.579197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 1.9607 0.7119 2.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1443 -140.8548 -112.5557 1.9240 -3.6571 -6.7127

Report data Creative Commons License
This HTML file Creative Commons License