GENERAL INFO

Title: 000252310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14O4S2
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: -1942.14569584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.2239 -0.0011 3.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7112 -180.1558 -182.5730 -0.0135 -41.8071 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1942.14569570 Eh
Zero-point correction 0.299787 Eh
Thermal correction to Energy 0.322802 Eh
Thermal correction to Enthalpy 0.323746 Eh
Thermal correction to Gibbs Free Energy 0.243919 Eh
Sum of electronic and zero-point Energies -1941.845909 Eh
Sum of electronic and thermal Energies -1941.822894 Eh
Sum of electronic and thermal Enthalpies -1941.821950 Eh
Sum of electronic and thermal Free Energies -1941.901776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.2239 -0.0005 3.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4858 -181.0578 -182.7984 -0.0068 -41.6503 0.0002

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