GENERAL INFO

Title: 000116498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 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: -2433.48264101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0540 5.3772 0.0777 5.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7406 -179.4151 -159.8317 -0.1510 -13.1469 -0.0287

JOB |

Energies

Energy Value Units
SCF Done: -2433.48264154 Eh
Zero-point correction 0.248889 Eh
Thermal correction to Energy 0.273090 Eh
Thermal correction to Enthalpy 0.274034 Eh
Thermal correction to Gibbs Free Energy 0.192883 Eh
Sum of electronic and zero-point Energies -2433.233753 Eh
Sum of electronic and thermal Energies -2433.209551 Eh
Sum of electronic and thermal Enthalpies -2433.208607 Eh
Sum of electronic and thermal Free Energies -2433.289759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0353 -5.3772 -0.0742 5.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1558 -178.6581 -161.4162 -0.0025 10.1011 -0.0248

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