GENERAL INFO

Title: 000114658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90086
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: -1276.56622982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9831 -6.3097 1.4970 6.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5726 -79.0508 -123.5905 -6.0920 -2.4289 -4.5792

JOB |

Energies

Energy Value Units
SCF Done: -1276.56607310 Eh
Zero-point correction 0.313388 Eh
Thermal correction to Energy 0.336755 Eh
Thermal correction to Enthalpy 0.337699 Eh
Thermal correction to Gibbs Free Energy 0.253150 Eh
Sum of electronic and zero-point Energies -1276.252685 Eh
Sum of electronic and thermal Energies -1276.229318 Eh
Sum of electronic and thermal Enthalpies -1276.228374 Eh
Sum of electronic and thermal Free Energies -1276.312923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8275 6.4539 -1.9156 6.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5086 -81.8290 -122.5199 9.8894 -1.9518 -9.1422

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