GENERAL INFO

Title: 000215115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NOS2
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: -1545.94859164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5250 0.0430 -0.1738 0.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3361 -117.5486 -132.6046 6.7247 -0.8946 -2.2550

JOB |

Energies

Energy Value Units
SCF Done: -1545.94866212 Eh
Zero-point correction 0.310750 Eh
Thermal correction to Energy 0.330665 Eh
Thermal correction to Enthalpy 0.331609 Eh
Thermal correction to Gibbs Free Energy 0.260848 Eh
Sum of electronic and zero-point Energies -1545.637912 Eh
Sum of electronic and thermal Energies -1545.617997 Eh
Sum of electronic and thermal Enthalpies -1545.617053 Eh
Sum of electronic and thermal Free Energies -1545.687814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4946 0.2026 0.1482 0.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3100 -115.1408 -132.8036 -0.7215 -0.3865 1.5605

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