GENERAL INFO

Title: 000166290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 4 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: -1352.66080258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2289 0.6944 0.5146 5.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4974 -126.7630 -132.1807 25.0051 14.7622 -8.4316

JOB |

Energies

Energy Value Units
SCF Done: -1352.66079315 Eh
Zero-point correction 0.325313 Eh
Thermal correction to Energy 0.348408 Eh
Thermal correction to Enthalpy 0.349352 Eh
Thermal correction to Gibbs Free Energy 0.269806 Eh
Sum of electronic and zero-point Energies -1352.335481 Eh
Sum of electronic and thermal Energies -1352.312385 Eh
Sum of electronic and thermal Enthalpies -1352.311441 Eh
Sum of electronic and thermal Free Energies -1352.390987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1824 -0.9232 -0.6151 5.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8665 -129.1486 -127.6812 -25.6969 -9.1950 -7.2713

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