GENERAL INFO

Title: 000104890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 3 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: -888.528975307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1306 -2.7462 0.7386 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7709 -70.7863 -69.4597 0.2639 2.7174 4.8117

JOB |

Energies

Energy Value Units
SCF Done: -888.528957620 Eh
Zero-point correction 0.109451 Eh
Thermal correction to Energy 0.119293 Eh
Thermal correction to Enthalpy 0.120237 Eh
Thermal correction to Gibbs Free Energy 0.072745 Eh
Sum of electronic and zero-point Energies -888.419507 Eh
Sum of electronic and thermal Energies -888.409665 Eh
Sum of electronic and thermal Enthalpies -888.408721 Eh
Sum of electronic and thermal Free Energies -888.456212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8890 1.1328 -1.2177 4.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4105 -71.6794 -64.9187 -6.6282 -3.3645 0.2071

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