GENERAL INFO

Title: 000109013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1801.39798405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7117 -4.2803 -0.8139 5.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9046 -174.6809 -174.1924 -15.5420 -10.8195 -7.1090

JOB |

Energies

Energy Value Units
SCF Done: -1801.39793108 Eh
Zero-point correction 0.464301 Eh
Thermal correction to Energy 0.493276 Eh
Thermal correction to Enthalpy 0.494220 Eh
Thermal correction to Gibbs Free Energy 0.400157 Eh
Sum of electronic and zero-point Energies -1800.933630 Eh
Sum of electronic and thermal Energies -1800.904655 Eh
Sum of electronic and thermal Enthalpies -1800.903711 Eh
Sum of electronic and thermal Free Energies -1800.997774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6329 3.2398 -3.0106 5.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7688 -164.7720 -163.0646 -19.3973 6.1454 -6.4054

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