GENERAL INFO

Title: 000245904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O3S
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: -1200.06282142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8378 -3.8400 2.8389 6.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2489 -114.2855 -118.8159 5.6849 20.8106 1.7208

JOB |

Energies

Energy Value Units
SCF Done: -1200.06282061 Eh
Zero-point correction 0.286286 Eh
Thermal correction to Energy 0.305983 Eh
Thermal correction to Enthalpy 0.306927 Eh
Thermal correction to Gibbs Free Energy 0.235895 Eh
Sum of electronic and zero-point Energies -1199.776535 Eh
Sum of electronic and thermal Energies -1199.756837 Eh
Sum of electronic and thermal Enthalpies -1199.755893 Eh
Sum of electronic and thermal Free Energies -1199.826925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8386 3.7698 2.9303 6.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8711 -114.1682 -119.3699 6.9215 -20.3529 -1.5248

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