GENERAL INFO

Title: 000070665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1596.59562188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7430 -0.4225 4.5779 6.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2005 -122.9561 -140.8095 -9.1593 -25.3595 -1.9176

JOB |

Energies

Energy Value Units
SCF Done: -1596.59552821 Eh
Zero-point correction 0.251916 Eh
Thermal correction to Energy 0.271241 Eh
Thermal correction to Enthalpy 0.272185 Eh
Thermal correction to Gibbs Free Energy 0.203401 Eh
Sum of electronic and zero-point Energies -1596.343612 Eh
Sum of electronic and thermal Energies -1596.324287 Eh
Sum of electronic and thermal Enthalpies -1596.323343 Eh
Sum of electronic and thermal Free Energies -1596.392127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7200 0.2651 4.6142 6.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2011 -123.0386 -140.5389 -13.4371 -22.6452 -4.4553

Report data Creative Commons License
This HTML file Creative Commons License