GENERAL INFO

Title: 000292489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O2S
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: -851.306605564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8674 -2.7910 -3.9495 6.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7993 -71.9358 -66.8106 -1.4609 9.1958 3.3436

JOB |

Energies

Energy Value Units
SCF Done: -851.306580521 Eh
Zero-point correction 0.108199 Eh
Thermal correction to Energy 0.118413 Eh
Thermal correction to Enthalpy 0.119357 Eh
Thermal correction to Gibbs Free Energy 0.071786 Eh
Sum of electronic and zero-point Energies -851.198381 Eh
Sum of electronic and thermal Energies -851.188168 Eh
Sum of electronic and thermal Enthalpies -851.187223 Eh
Sum of electronic and thermal Free Energies -851.234794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8330 -3.3984 -3.4788 6.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9052 -70.1756 -69.1327 -0.5543 8.1555 4.3101

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