GENERAL INFO

Title: 000238005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143969
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: -851.503195161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7066 0.4942 0.0007 2.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7723 -69.9550 -67.1253 12.2899 -0.0018 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -851.503192218 Eh
Zero-point correction 0.111282 Eh
Thermal correction to Energy 0.121574 Eh
Thermal correction to Enthalpy 0.122518 Eh
Thermal correction to Gibbs Free Energy 0.075055 Eh
Sum of electronic and zero-point Energies -851.391911 Eh
Sum of electronic and thermal Energies -851.381619 Eh
Sum of electronic and thermal Enthalpies -851.380674 Eh
Sum of electronic and thermal Free Energies -851.428137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6684 0.6710 0.0007 2.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6328 -71.2106 -67.1254 9.6856 -0.0029 -0.0008

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