GENERAL INFO

Title: 000048768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30109
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: -1201.46731514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6880 0.9058 2.2889 2.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6332 -121.8184 -122.1142 -5.8773 -5.9150 5.6797

JOB |

Energies

Energy Value Units
SCF Done: -1201.46717783 Eh
Zero-point correction 0.311668 Eh
Thermal correction to Energy 0.331411 Eh
Thermal correction to Enthalpy 0.332355 Eh
Thermal correction to Gibbs Free Energy 0.262052 Eh
Sum of electronic and zero-point Energies -1201.155509 Eh
Sum of electronic and thermal Energies -1201.135767 Eh
Sum of electronic and thermal Enthalpies -1201.134822 Eh
Sum of electronic and thermal Free Energies -1201.205126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5080 -1.0204 2.2866 2.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4447 -123.0513 -122.5495 -5.4978 6.6444 -4.5151

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