GENERAL INFO

Title: 000089442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 3 S 3
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: -1993.80240675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1071 0.2487 1.3701 13.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6870 -147.8556 -134.8843 6.3383 -2.3765 0.9492

JOB |

Energies

Energy Value Units
SCF Done: -1993.80244968 Eh
Zero-point correction 0.248484 Eh
Thermal correction to Energy 0.269410 Eh
Thermal correction to Enthalpy 0.270354 Eh
Thermal correction to Gibbs Free Energy 0.195586 Eh
Sum of electronic and zero-point Energies -1993.553965 Eh
Sum of electronic and thermal Energies -1993.533040 Eh
Sum of electronic and thermal Enthalpies -1993.532096 Eh
Sum of electronic and thermal Free Energies -1993.606863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0698 1.2866 1.1185 13.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1908 -146.9549 -134.8341 7.2794 -2.9128 0.7490

Report data Creative Commons License
This HTML file Creative Commons License