GENERAL INFO

Title: 000201246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 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: -1258.57130110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4467 -0.9623 0.0546 4.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0526 -94.6191 -96.9095 -7.2176 0.8871 1.4840

JOB |

Energies

Energy Value Units
SCF Done: -1258.57141896 Eh
Zero-point correction 0.261360 Eh
Thermal correction to Energy 0.276588 Eh
Thermal correction to Enthalpy 0.277532 Eh
Thermal correction to Gibbs Free Energy 0.217095 Eh
Sum of electronic and zero-point Energies -1258.310059 Eh
Sum of electronic and thermal Energies -1258.294831 Eh
Sum of electronic and thermal Enthalpies -1258.293887 Eh
Sum of electronic and thermal Free Energies -1258.354324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4448 0.9626 0.1478 4.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4713 -94.4142 -97.2488 -6.8912 -1.5678 -0.9605

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