GENERAL INFO

Title: 000072677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1125.99449388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1359 1.4676 0.0468 4.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0886 -75.4100 -79.2202 -0.0886 0.0538 0.0382

JOB |

Energies

Energy Value Units
SCF Done: -1125.99439841 Eh
Zero-point correction 0.208251 Eh
Thermal correction to Energy 0.221635 Eh
Thermal correction to Enthalpy 0.222579 Eh
Thermal correction to Gibbs Free Energy 0.168226 Eh
Sum of electronic and zero-point Energies -1125.786147 Eh
Sum of electronic and thermal Energies -1125.772763 Eh
Sum of electronic and thermal Enthalpies -1125.771819 Eh
Sum of electronic and thermal Free Energies -1125.826172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3548 -0.5501 0.0055 4.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7484 -76.9542 -79.2188 -3.0276 0.0049 0.0165

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