GENERAL INFO

Title: 000070239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 1 O 3 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: -1627.20650079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7924 -1.9857 -2.3648 5.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6625 -148.9777 -129.7835 -11.5648 -13.3394 -4.3587

JOB |

Energies

Energy Value Units
SCF Done: -1627.20646594 Eh
Zero-point correction 0.435410 Eh
Thermal correction to Energy 0.463172 Eh
Thermal correction to Enthalpy 0.464116 Eh
Thermal correction to Gibbs Free Energy 0.370314 Eh
Sum of electronic and zero-point Energies -1626.771056 Eh
Sum of electronic and thermal Energies -1626.743294 Eh
Sum of electronic and thermal Enthalpies -1626.742350 Eh
Sum of electronic and thermal Free Energies -1626.836152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8358 -2.7832 1.1718 5.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7648 -132.7868 -144.6605 -12.9158 6.4779 8.8642

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