GENERAL INFO

Title: 000049237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 3 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: -1201.46571588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8872 -1.9732 -2.0044 2.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1879 -119.5850 -125.6831 6.1635 -1.4809 3.3852

JOB |

Energies

Energy Value Units
SCF Done: -1201.46562272 Eh
Zero-point correction 0.311721 Eh
Thermal correction to Energy 0.332210 Eh
Thermal correction to Enthalpy 0.333155 Eh
Thermal correction to Gibbs Free Energy 0.260136 Eh
Sum of electronic and zero-point Energies -1201.153902 Eh
Sum of electronic and thermal Energies -1201.133412 Eh
Sum of electronic and thermal Enthalpies -1201.132468 Eh
Sum of electronic and thermal Free Energies -1201.205487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1159 -1.7297 -2.1130 2.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5812 -122.4708 -124.9354 4.3568 0.9231 3.6183

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