GENERAL INFO

Title: 000021978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 N 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: -2253.15773608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.9138 -0.0046 1.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5478 -160.0203 -153.4989 -0.0149 -10.3943 -0.0178

JOB |

Energies

Energy Value Units
SCF Done: -2253.15773743 Eh
Zero-point correction 0.444813 Eh
Thermal correction to Energy 0.474083 Eh
Thermal correction to Enthalpy 0.475027 Eh
Thermal correction to Gibbs Free Energy 0.379295 Eh
Sum of electronic and zero-point Energies -2252.712924 Eh
Sum of electronic and thermal Energies -2252.683655 Eh
Sum of electronic and thermal Enthalpies -2252.682710 Eh
Sum of electronic and thermal Free Energies -2252.778442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -1.9139 -0.0051 1.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3003 -159.9351 -153.7462 -0.0077 10.5689 0.0050

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