GENERAL INFO

Title: 000241034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2S3
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: -1852.82109182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6241 3.0212 -0.0544 3.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1184 -144.5747 -145.2828 -1.3287 4.6346 1.5482

JOB |

Energies

Energy Value Units
SCF Done: -1852.82094871 Eh
Zero-point correction 0.399491 Eh
Thermal correction to Energy 0.425251 Eh
Thermal correction to Enthalpy 0.426196 Eh
Thermal correction to Gibbs Free Energy 0.343187 Eh
Sum of electronic and zero-point Energies -1852.421457 Eh
Sum of electronic and thermal Energies -1852.395697 Eh
Sum of electronic and thermal Enthalpies -1852.394753 Eh
Sum of electronic and thermal Free Energies -1852.477762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8704 -1.4422 2.5849 3.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4159 -145.5656 -143.0987 -5.8050 1.2313 -0.3334

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