GENERAL INFO

Title: 000250957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O3S
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: -926.655585613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6966 3.8284 1.1927 4.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3246 -77.1093 -71.0166 -8.6192 -1.1047 -3.4646

JOB |

Energies

Energy Value Units
SCF Done: -926.655533426 Eh
Zero-point correction 0.115743 Eh
Thermal correction to Energy 0.126663 Eh
Thermal correction to Enthalpy 0.127607 Eh
Thermal correction to Gibbs Free Energy 0.078337 Eh
Sum of electronic and zero-point Energies -926.539790 Eh
Sum of electronic and thermal Energies -926.528871 Eh
Sum of electronic and thermal Enthalpies -926.527927 Eh
Sum of electronic and thermal Free Energies -926.577197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0454 -4.0488 -0.4113 4.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2974 -81.5707 -69.5676 -1.7840 -1.2169 -0.1766

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