GENERAL INFO

Title: 000245642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3S
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: -1199.04326885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3943 0.8244 3.0866 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9792 -125.5617 -113.2990 -12.3873 3.1007 -3.9301

JOB |

Energies

Energy Value Units
SCF Done: -1199.04336811 Eh
Zero-point correction 0.266028 Eh
Thermal correction to Energy 0.286074 Eh
Thermal correction to Enthalpy 0.287018 Eh
Thermal correction to Gibbs Free Energy 0.214170 Eh
Sum of electronic and zero-point Energies -1198.777341 Eh
Sum of electronic and thermal Energies -1198.757294 Eh
Sum of electronic and thermal Enthalpies -1198.756350 Eh
Sum of electronic and thermal Free Energies -1198.829198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4017 -1.4131 -2.8593 3.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5750 -128.0671 -112.2279 7.9380 -4.0514 -1.5087

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