GENERAL INFO

Title: 000031560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1182.45088254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4941 3.2147 -0.0675 3.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6243 -88.4175 -81.9031 11.4713 -5.8492 1.1354

JOB |

Energies

Energy Value Units
SCF Done: -1182.45088724 Eh
Zero-point correction 0.247890 Eh
Thermal correction to Energy 0.264494 Eh
Thermal correction to Enthalpy 0.265438 Eh
Thermal correction to Gibbs Free Energy 0.202401 Eh
Sum of electronic and zero-point Energies -1182.202997 Eh
Sum of electronic and thermal Energies -1182.186393 Eh
Sum of electronic and thermal Enthalpies -1182.185449 Eh
Sum of electronic and thermal Free Energies -1182.248486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4684 3.2229 0.1673 3.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3286 -87.9518 -82.1338 -11.1153 -5.9239 -1.3863

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