GENERAL INFO

Title: 000044819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -1300.18212263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0044 1.1268 1.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7130 -104.4654 -104.6615 22.6940 -0.0823 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1300.18212729 Eh
Zero-point correction 0.328892 Eh
Thermal correction to Energy 0.349068 Eh
Thermal correction to Enthalpy 0.350012 Eh
Thermal correction to Gibbs Free Energy 0.275679 Eh
Sum of electronic and zero-point Energies -1299.853236 Eh
Sum of electronic and thermal Energies -1299.833060 Eh
Sum of electronic and thermal Enthalpies -1299.832115 Eh
Sum of electronic and thermal Free Energies -1299.906448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0014 1.1268 1.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0698 -104.1082 -104.7010 22.4760 -0.0196 0.0001

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