GENERAL INFO

Title: 000026162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1276.37849599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5135 2.1871 0.6135 2.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6803 -102.5615 -135.6154 6.5281 -8.1358 21.8083

JOB |

Energies

Energy Value Units
SCF Done: -1276.37853288 Eh
Zero-point correction 0.311224 Eh
Thermal correction to Energy 0.333243 Eh
Thermal correction to Enthalpy 0.334187 Eh
Thermal correction to Gibbs Free Energy 0.258863 Eh
Sum of electronic and zero-point Energies -1276.067309 Eh
Sum of electronic and thermal Energies -1276.045290 Eh
Sum of electronic and thermal Enthalpies -1276.044346 Eh
Sum of electronic and thermal Free Energies -1276.119670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3028 -2.2208 -0.9043 2.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6358 -105.3061 -131.3932 -10.0825 10.7520 21.8655

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