GENERAL INFO

Title: 000289129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H12O2S2
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: -1866.80532862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1521 -175.0959 -182.0197 31.6818 -0.0037 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1866.80535035 Eh
Zero-point correction 0.282989 Eh
Thermal correction to Energy 0.303876 Eh
Thermal correction to Enthalpy 0.304820 Eh
Thermal correction to Gibbs Free Energy 0.232608 Eh
Sum of electronic and zero-point Energies -1866.522362 Eh
Sum of electronic and thermal Energies -1866.501474 Eh
Sum of electronic and thermal Enthalpies -1866.500530 Eh
Sum of electronic and thermal Free Energies -1866.572742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4477 -176.7986 -182.0200 -30.4017 0.0010 0.0006

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