GENERAL INFO

Title: 000275255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2S2
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: -1480.16914388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1004 -2.1400 -1.3367 3.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5578 -114.7405 -117.4011 1.6920 8.1614 12.8845

JOB |

Energies

Energy Value Units
SCF Done: -1480.16917277 Eh
Zero-point correction 0.191484 Eh
Thermal correction to Energy 0.207635 Eh
Thermal correction to Enthalpy 0.208579 Eh
Thermal correction to Gibbs Free Energy 0.145557 Eh
Sum of electronic and zero-point Energies -1479.977688 Eh
Sum of electronic and thermal Energies -1479.961538 Eh
Sum of electronic and thermal Enthalpies -1479.960594 Eh
Sum of electronic and thermal Free Energies -1480.023616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3595 1.3996 1.6527 3.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6293 -117.0731 -115.2224 9.2829 -1.6864 11.6141

Report data Creative Commons License
This HTML file Creative Commons License