GENERAL INFO

Title: 000213290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2S2
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: -1557.50282630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0440 0.8623 1.4219 1.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3588 -128.6283 -121.1031 9.4025 9.5119 -1.7876

JOB |

Energies

Energy Value Units
SCF Done: -1557.50276608 Eh
Zero-point correction 0.222481 Eh
Thermal correction to Energy 0.241912 Eh
Thermal correction to Enthalpy 0.242856 Eh
Thermal correction to Gibbs Free Energy 0.169989 Eh
Sum of electronic and zero-point Energies -1557.280285 Eh
Sum of electronic and thermal Energies -1557.260854 Eh
Sum of electronic and thermal Enthalpies -1557.259910 Eh
Sum of electronic and thermal Free Energies -1557.332778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1254 0.9580 1.2929 1.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0988 -124.5194 -121.8627 14.3598 6.1168 0.2154

Report data Creative Commons License
This HTML file Creative Commons License