GENERAL INFO

Title: 000229412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141603
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: -1200.07764361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5112 -1.7012 2.8181 4.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8963 -112.4313 -122.6991 19.9437 -4.0075 4.8536

JOB |

Energies

Energy Value Units
SCF Done: -1200.07764186 Eh
Zero-point correction 0.285952 Eh
Thermal correction to Energy 0.306753 Eh
Thermal correction to Enthalpy 0.307697 Eh
Thermal correction to Gibbs Free Energy 0.232514 Eh
Sum of electronic and zero-point Energies -1199.791690 Eh
Sum of electronic and thermal Energies -1199.770889 Eh
Sum of electronic and thermal Enthalpies -1199.769945 Eh
Sum of electronic and thermal Free Energies -1199.845128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4672 1.4097 -3.0109 4.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1073 -111.2720 -124.2571 -18.7506 4.7577 3.9476

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