GENERAL INFO

Title: 000112568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -1480.23827168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3102 3.5411 -0.4969 4.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9768 -118.5743 -113.5369 -2.1972 0.6081 -5.0623

JOB |

Energies

Energy Value Units
SCF Done: -1480.23831245 Eh
Zero-point correction 0.191560 Eh
Thermal correction to Energy 0.207951 Eh
Thermal correction to Enthalpy 0.208895 Eh
Thermal correction to Gibbs Free Energy 0.144516 Eh
Sum of electronic and zero-point Energies -1480.046752 Eh
Sum of electronic and thermal Energies -1480.030361 Eh
Sum of electronic and thermal Enthalpies -1480.029417 Eh
Sum of electronic and thermal Free Energies -1480.093796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0026 -3.8385 -0.0103 4.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1235 -116.9089 -114.7240 4.0028 1.3203 -5.2371

Report data Creative Commons License
This HTML file Creative Commons License