GENERAL INFO

Title: 000241854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O2S2
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: -1678.73684162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9646 1.2445 5.5808 6.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3147 -127.1224 -159.9700 10.8065 11.5884 -3.5562

JOB |

Energies

Energy Value Units
SCF Done: -1678.73676336 Eh
Zero-point correction 0.292028 Eh
Thermal correction to Energy 0.314291 Eh
Thermal correction to Enthalpy 0.315235 Eh
Thermal correction to Gibbs Free Energy 0.233877 Eh
Sum of electronic and zero-point Energies -1678.444736 Eh
Sum of electronic and thermal Energies -1678.422472 Eh
Sum of electronic and thermal Enthalpies -1678.421528 Eh
Sum of electronic and thermal Free Energies -1678.502886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5446 2.6803 -5.8944 6.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0988 -134.0633 -157.3310 -8.2713 3.7302 6.4652

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