GENERAL INFO

Title: 000145349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 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: -1637.96428242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9358 0.0002 -0.0006 0.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4940 -135.9006 -153.3866 -0.0004 0.0043 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1637.96428242 Eh
Zero-point correction 0.299357 Eh
Thermal correction to Energy 0.318158 Eh
Thermal correction to Enthalpy 0.319102 Eh
Thermal correction to Gibbs Free Energy 0.252217 Eh
Sum of electronic and zero-point Energies -1637.664925 Eh
Sum of electronic and thermal Energies -1637.646124 Eh
Sum of electronic and thermal Enthalpies -1637.645180 Eh
Sum of electronic and thermal Free Energies -1637.712066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9358 0.0002 0.0006 0.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8637 -135.9006 -153.3866 0.0004 0.0045 0.0033

Report data Creative Commons License
This HTML file Creative Commons License