GENERAL INFO

Title: 000122058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 4 S 1
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: -1002.95708383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7346 1.1404 -3.4081 3.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3202 -76.8688 -75.8307 -3.3533 7.8581 -2.7343

JOB |

Energies

Energy Value Units
SCF Done: -1002.95700989 Eh
Zero-point correction 0.139107 Eh
Thermal correction to Energy 0.153114 Eh
Thermal correction to Enthalpy 0.154058 Eh
Thermal correction to Gibbs Free Energy 0.095492 Eh
Sum of electronic and zero-point Energies -1002.817903 Eh
Sum of electronic and thermal Energies -1002.803896 Eh
Sum of electronic and thermal Enthalpies -1002.802952 Eh
Sum of electronic and thermal Free Energies -1002.861518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5159 1.7389 -3.2565 3.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5659 -74.8546 -77.3515 -2.4714 7.5593 -4.4260

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