GENERAL INFO

Title: 000035713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1242.89818545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5787 1.5718 -4.4864 5.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1470 -81.3037 -82.2629 1.1793 -3.7217 0.0670

JOB |

Energies

Energy Value Units
SCF Done: -1242.89805715 Eh
Zero-point correction 0.292147 Eh
Thermal correction to Energy 0.306073 Eh
Thermal correction to Enthalpy 0.307017 Eh
Thermal correction to Gibbs Free Energy 0.251687 Eh
Sum of electronic and zero-point Energies -1242.605910 Eh
Sum of electronic and thermal Energies -1242.591984 Eh
Sum of electronic and thermal Enthalpies -1242.591040 Eh
Sum of electronic and thermal Free Energies -1242.646370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3889 -3.2298 3.1577 7.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3021 -80.2031 -80.8364 -0.2502 0.6084 -0.8433

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