GENERAL INFO

Title: 000114332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 3 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: -1814.52654826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5333 0.2677 -1.4718 3.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0884 -175.0282 -178.0824 -7.2033 -7.8710 -8.8152

JOB |

Energies

Energy Value Units
SCF Done: -1814.52652833 Eh
Zero-point correction 0.464665 Eh
Thermal correction to Energy 0.491409 Eh
Thermal correction to Enthalpy 0.492353 Eh
Thermal correction to Gibbs Free Energy 0.403931 Eh
Sum of electronic and zero-point Energies -1814.061863 Eh
Sum of electronic and thermal Energies -1814.035120 Eh
Sum of electronic and thermal Enthalpies -1814.034176 Eh
Sum of electronic and thermal Free Energies -1814.122597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5162 -0.3087 1.5032 3.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3803 -175.7501 -177.0127 6.9174 7.3618 -8.4026

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