GENERAL INFO

Title: 000131062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2 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: -2129.89949365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 0.0092 -4.4394 4.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7865 -108.4741 -128.0372 -0.0139 0.0102 0.0311

JOB |

Energies

Energy Value Units
SCF Done: -2129.89949374 Eh
Zero-point correction 0.195494 Eh
Thermal correction to Energy 0.215902 Eh
Thermal correction to Enthalpy 0.216846 Eh
Thermal correction to Gibbs Free Energy 0.143741 Eh
Sum of electronic and zero-point Energies -2129.704000 Eh
Sum of electronic and thermal Energies -2129.683592 Eh
Sum of electronic and thermal Enthalpies -2129.682648 Eh
Sum of electronic and thermal Free Energies -2129.755753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 0.0095 4.4393 4.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7864 -108.4743 -124.6784 -0.0573 0.0250 -0.0405

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