GENERAL INFO

Title: 000243872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2S2
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: -1563.51945799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9108 5.3755 1.4813 6.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8455 -131.4216 -133.8127 -8.6135 2.6952 -4.7680

JOB |

Energies

Energy Value Units
SCF Done: -1563.51940832 Eh
Zero-point correction 0.253078 Eh
Thermal correction to Energy 0.273114 Eh
Thermal correction to Enthalpy 0.274058 Eh
Thermal correction to Gibbs Free Energy 0.201496 Eh
Sum of electronic and zero-point Energies -1563.266331 Eh
Sum of electronic and thermal Energies -1563.246295 Eh
Sum of electronic and thermal Enthalpies -1563.245351 Eh
Sum of electronic and thermal Free Energies -1563.317912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3032 5.3234 -0.5539 6.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1543 -130.4997 -132.0608 -8.6137 3.7506 -2.5329

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