GENERAL INFO

Title: 000153189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 2 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: -1198.82017552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2813 0.6656 -0.2405 1.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4919 -112.7521 -123.5429 41.5168 -8.7830 -2.3904

JOB |

Energies

Energy Value Units
SCF Done: -1198.82016698 Eh
Zero-point correction 0.251725 Eh
Thermal correction to Energy 0.269709 Eh
Thermal correction to Enthalpy 0.270653 Eh
Thermal correction to Gibbs Free Energy 0.203045 Eh
Sum of electronic and zero-point Energies -1198.568442 Eh
Sum of electronic and thermal Energies -1198.550458 Eh
Sum of electronic and thermal Enthalpies -1198.549514 Eh
Sum of electronic and thermal Free Energies -1198.617122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2863 0.6928 0.0941 1.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6805 -112.6294 -124.0242 -42.5435 -0.0833 -0.0061

Report data Creative Commons License
This HTML file Creative Commons License