GENERAL INFO

Title: 000292196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N2O4S
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: -1000.40967000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7913 -3.8873 0.0029 3.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3776 -74.3515 -73.3948 -4.2957 -0.0291 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1000.40966385 Eh
Zero-point correction 0.094999 Eh
Thermal correction to Energy 0.106202 Eh
Thermal correction to Enthalpy 0.107146 Eh
Thermal correction to Gibbs Free Energy 0.056975 Eh
Sum of electronic and zero-point Energies -1000.314665 Eh
Sum of electronic and thermal Energies -1000.303462 Eh
Sum of electronic and thermal Enthalpies -1000.302518 Eh
Sum of electronic and thermal Free Energies -1000.352689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8666 3.8712 -0.0029 3.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1994 -73.7242 -73.3948 4.9286 0.0290 -0.0023

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