GENERAL INFO

Title: 000066027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1337.10928842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0205 4.1589 -0.0945 4.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2587 -107.7724 -111.8813 0.0432 -8.1758 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1337.10925566 Eh
Zero-point correction 0.233843 Eh
Thermal correction to Energy 0.250607 Eh
Thermal correction to Enthalpy 0.251551 Eh
Thermal correction to Gibbs Free Energy 0.183717 Eh
Sum of electronic and zero-point Energies -1336.875413 Eh
Sum of electronic and thermal Energies -1336.858648 Eh
Sum of electronic and thermal Enthalpies -1336.857704 Eh
Sum of electronic and thermal Free Energies -1336.925539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0753 4.1583 -0.0982 4.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8880 -105.3833 -112.2408 0.0314 -7.6119 -0.2510

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