GENERAL INFO

Title: 000292122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2S3
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: -1849.20168054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 1.7138 0.0057 1.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6705 -137.2264 -142.0050 0.0264 -13.7541 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -1849.20168914 Eh
Zero-point correction 0.344607 Eh
Thermal correction to Energy 0.362045 Eh
Thermal correction to Enthalpy 0.362990 Eh
Thermal correction to Gibbs Free Energy 0.299001 Eh
Sum of electronic and zero-point Energies -1848.857082 Eh
Sum of electronic and thermal Energies -1848.839644 Eh
Sum of electronic and thermal Enthalpies -1848.838700 Eh
Sum of electronic and thermal Free Energies -1848.902688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 1.7138 0.0016 1.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4855 -136.8275 -142.1903 -0.0045 -13.6424 -0.0012

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