GENERAL INFO

Title: 000122364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 3 S 1
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: -994.354009813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3827 -2.0884 -0.8299 5.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5653 -104.6799 -101.0306 8.3395 1.5690 2.4839

JOB |

Energies

Energy Value Units
SCF Done: -994.353862520 Eh
Zero-point correction 0.329559 Eh
Thermal correction to Energy 0.346464 Eh
Thermal correction to Enthalpy 0.347409 Eh
Thermal correction to Gibbs Free Energy 0.282388 Eh
Sum of electronic and zero-point Energies -994.024304 Eh
Sum of electronic and thermal Energies -994.007398 Eh
Sum of electronic and thermal Enthalpies -994.006454 Eh
Sum of electronic and thermal Free Energies -994.071475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4679 -1.9564 0.5491 5.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8162 -102.6085 -101.8077 -5.8026 0.4184 -2.9186

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