GENERAL INFO

Title: 000210357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1622.43159467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0616 -0.5332 -0.1236 5.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6562 -137.6420 -130.9073 -0.8381 1.7934 -5.6401

JOB |

Energies

Energy Value Units
SCF Done: -1622.43151269 Eh
Zero-point correction 0.347915 Eh
Thermal correction to Energy 0.372934 Eh
Thermal correction to Enthalpy 0.373878 Eh
Thermal correction to Gibbs Free Energy 0.284616 Eh
Sum of electronic and zero-point Energies -1622.083598 Eh
Sum of electronic and thermal Energies -1622.058579 Eh
Sum of electronic and thermal Enthalpies -1622.057634 Eh
Sum of electronic and thermal Free Energies -1622.146897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0537 0.4427 -0.4281 5.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0303 -131.2584 -137.4135 -2.0424 -0.8638 5.8463

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