GENERAL INFO

Title: 000163921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1200.22354505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8261 -0.3807 -1.7108 4.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8479 -101.7440 -122.1747 8.9428 9.5491 5.6914

JOB |

Energies

Energy Value Units
SCF Done: -1200.22354783 Eh
Zero-point correction 0.287459 Eh
Thermal correction to Energy 0.307907 Eh
Thermal correction to Enthalpy 0.308851 Eh
Thermal correction to Gibbs Free Energy 0.236122 Eh
Sum of electronic and zero-point Energies -1199.936088 Eh
Sum of electronic and thermal Energies -1199.915641 Eh
Sum of electronic and thermal Enthalpies -1199.914696 Eh
Sum of electronic and thermal Free Energies -1199.987426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8865 1.4481 -0.7126 4.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7322 -117.6385 -109.7714 13.6351 7.2139 9.3060

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