GENERAL INFO

Title: 000135200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 N 2 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: -1018.80053719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1989 1.7426 0.6771 2.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6850 -100.9387 -109.0387 -17.9267 -4.5277 3.3104

JOB |

Energies

Energy Value Units
SCF Done: -1018.80048722 Eh
Zero-point correction 0.390699 Eh
Thermal correction to Energy 0.412139 Eh
Thermal correction to Enthalpy 0.413083 Eh
Thermal correction to Gibbs Free Energy 0.336092 Eh
Sum of electronic and zero-point Energies -1018.409788 Eh
Sum of electronic and thermal Energies -1018.388349 Eh
Sum of electronic and thermal Enthalpies -1018.387404 Eh
Sum of electronic and thermal Free Energies -1018.464395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1748 1.8432 -0.3969 2.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7271 -99.4540 -109.9470 18.0998 -1.4558 -1.6219

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