GENERAL INFO

Title: 000248998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O3S
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: -1083.67298943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8650 -2.1726 -1.5229 3.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7800 -106.9089 -96.5150 4.5156 -2.5529 2.6675

JOB |

Energies

Energy Value Units
SCF Done: -1083.67297322 Eh
Zero-point correction 0.227166 Eh
Thermal correction to Energy 0.243607 Eh
Thermal correction to Enthalpy 0.244552 Eh
Thermal correction to Gibbs Free Energy 0.180897 Eh
Sum of electronic and zero-point Energies -1083.445807 Eh
Sum of electronic and thermal Energies -1083.429366 Eh
Sum of electronic and thermal Enthalpies -1083.428422 Eh
Sum of electronic and thermal Free Energies -1083.492076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8479 -2.2409 -1.4548 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9577 -106.7703 -97.0628 4.8227 -3.9393 2.8146

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