GENERAL INFO

Title: 000052202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1162.20746839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2110 -1.5464 -1.5451 2.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3203 -109.4759 -119.1651 -2.4449 5.6729 -1.5177

JOB |

Energies

Energy Value Units
SCF Done: -1162.20746239 Eh
Zero-point correction 0.283715 Eh
Thermal correction to Energy 0.302741 Eh
Thermal correction to Enthalpy 0.303685 Eh
Thermal correction to Gibbs Free Energy 0.235230 Eh
Sum of electronic and zero-point Energies -1161.923747 Eh
Sum of electronic and thermal Energies -1161.904721 Eh
Sum of electronic and thermal Enthalpies -1161.903777 Eh
Sum of electronic and thermal Free Energies -1161.972233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5608 1.4902 1.2613 2.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8556 -108.9667 -118.8310 1.4238 -5.0061 -3.3607

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