GENERAL INFO

Title: 000079258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2 S 2
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: -1487.36461219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2099 6.6486 -0.2759 6.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8083 -108.0838 -123.0819 -0.3106 0.6262 -0.5591

JOB |

Energies

Energy Value Units
SCF Done: -1487.36457117 Eh
Zero-point correction 0.242722 Eh
Thermal correction to Energy 0.261025 Eh
Thermal correction to Enthalpy 0.261969 Eh
Thermal correction to Gibbs Free Energy 0.192487 Eh
Sum of electronic and zero-point Energies -1487.121849 Eh
Sum of electronic and thermal Energies -1487.103546 Eh
Sum of electronic and thermal Enthalpies -1487.102602 Eh
Sum of electronic and thermal Free Energies -1487.172084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0177 6.6581 0.0008 6.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8304 -104.8015 -123.0953 -0.0270 0.6662 -0.0053

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