GENERAL INFO

Title: 000092200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 S 4
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: -2280.50802570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 0.2316 -0.0081 0.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3266 -135.0528 -159.1886 0.5399 24.9324 -0.5586

JOB |

Energies

Energy Value Units
SCF Done: -2280.50795965 Eh
Zero-point correction 0.340914 Eh
Thermal correction to Energy 0.363453 Eh
Thermal correction to Enthalpy 0.364397 Eh
Thermal correction to Gibbs Free Energy 0.289954 Eh
Sum of electronic and zero-point Energies -2280.167045 Eh
Sum of electronic and thermal Energies -2280.144506 Eh
Sum of electronic and thermal Enthalpies -2280.143562 Eh
Sum of electronic and thermal Free Energies -2280.218006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -0.2329 0.0014 0.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5493 -134.8817 -179.9819 -0.0141 -11.4248 -0.0595

Report data Creative Commons License
This HTML file Creative Commons License