GENERAL INFO

Title: 000206608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O2S2
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: -1496.80896676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -0.0677 -5.6788 5.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8038 -134.9382 -134.4031 49.7623 -0.6128 0.0251

JOB |

Energies

Energy Value Units
SCF Done: -1496.80896666 Eh
Zero-point correction 0.416013 Eh
Thermal correction to Energy 0.441887 Eh
Thermal correction to Enthalpy 0.442831 Eh
Thermal correction to Gibbs Free Energy 0.354053 Eh
Sum of electronic and zero-point Energies -1496.392954 Eh
Sum of electronic and thermal Energies -1496.367080 Eh
Sum of electronic and thermal Enthalpies -1496.366136 Eh
Sum of electronic and thermal Free Energies -1496.454914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 -0.0800 -5.6786 5.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8892 -134.8536 -134.8344 49.7747 -0.7158 -0.0095

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