GENERAL INFO

Title: 000081131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 1 S 1
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: -1067.17567240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4888 1.1731 0.0036 1.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6520 -101.0903 -112.2808 -17.0736 0.0060 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -1067.17566077 Eh
Zero-point correction 0.211033 Eh
Thermal correction to Energy 0.224559 Eh
Thermal correction to Enthalpy 0.225504 Eh
Thermal correction to Gibbs Free Energy 0.170807 Eh
Sum of electronic and zero-point Energies -1066.964628 Eh
Sum of electronic and thermal Energies -1066.951101 Eh
Sum of electronic and thermal Enthalpies -1066.950157 Eh
Sum of electronic and thermal Free Energies -1067.004854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5142 1.1401 0.0036 1.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4460 -100.6313 -112.2805 -17.3641 0.0067 0.0204

Report data Creative Commons License
This HTML file Creative Commons License