GENERAL INFO

Title: 000114263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1695.57426687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9326 5.2288 0.8320 10.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6321 -110.6065 -137.1883 -4.8602 -9.8158 -4.0576

JOB |

Energies

Energy Value Units
SCF Done: -1695.57427942 Eh
Zero-point correction 0.321511 Eh
Thermal correction to Energy 0.345443 Eh
Thermal correction to Enthalpy 0.346388 Eh
Thermal correction to Gibbs Free Energy 0.265224 Eh
Sum of electronic and zero-point Energies -1695.252769 Eh
Sum of electronic and thermal Energies -1695.228836 Eh
Sum of electronic and thermal Enthalpies -1695.227892 Eh
Sum of electronic and thermal Free Energies -1695.309055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5653 4.5957 1.6232 11.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9860 -109.7699 -137.9335 -4.8540 -6.6585 -3.1580

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