GENERAL INFO

Title: 000117685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 2 S 2
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: -1748.99983214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8600 -4.6555 0.6630 7.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5566 -155.5052 -156.0223 -6.7030 4.0648 7.9753

JOB |

Energies

Energy Value Units
SCF Done: -1748.99977040 Eh
Zero-point correction 0.278687 Eh
Thermal correction to Energy 0.299594 Eh
Thermal correction to Enthalpy 0.300539 Eh
Thermal correction to Gibbs Free Energy 0.226440 Eh
Sum of electronic and zero-point Energies -1748.721083 Eh
Sum of electronic and thermal Energies -1748.700176 Eh
Sum of electronic and thermal Enthalpies -1748.699232 Eh
Sum of electronic and thermal Free Energies -1748.773331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1463 -4.3166 -0.2229 7.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1183 -154.4817 -154.5407 7.2960 3.5216 -7.2346

Report data Creative Commons License
This HTML file Creative Commons License