GENERAL INFO

Title: 000134238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1275.20484001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 -1.4952 0.9408 2.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4862 -121.9408 -121.3727 -13.9329 -0.0721 8.5159

JOB |

Energies

Energy Value Units
SCF Done: -1275.20479675 Eh
Zero-point correction 0.290388 Eh
Thermal correction to Energy 0.311589 Eh
Thermal correction to Enthalpy 0.312533 Eh
Thermal correction to Gibbs Free Energy 0.239271 Eh
Sum of electronic and zero-point Energies -1274.914408 Eh
Sum of electronic and thermal Energies -1274.893208 Eh
Sum of electronic and thermal Enthalpies -1274.892264 Eh
Sum of electronic and thermal Free Energies -1274.965526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0815 1.1612 1.2907 2.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1833 -116.9628 -126.4227 -13.2962 -3.5877 -7.5813

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