GENERAL INFO

Title: 000241976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H8N2O3S
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: -813.553330345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5758 -0.8654 0.9551 1.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8911 -58.8371 -48.7269 -0.6574 -7.2945 -1.3329

JOB |

Energies

Energy Value Units
SCF Done: -813.553327611 Eh
Zero-point correction 0.117873 Eh
Thermal correction to Energy 0.128885 Eh
Thermal correction to Enthalpy 0.129829 Eh
Thermal correction to Gibbs Free Energy 0.080927 Eh
Sum of electronic and zero-point Energies -813.435454 Eh
Sum of electronic and thermal Energies -813.424443 Eh
Sum of electronic and thermal Enthalpies -813.423498 Eh
Sum of electronic and thermal Free Energies -813.472401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4038 -0.5332 1.2429 1.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5505 -50.4339 -55.1979 -5.2666 1.4223 -5.6989

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