GENERAL INFO

Title: 000173690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 2 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: -852.743740914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0762 0.0351 0.7310 3.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6342 -80.6869 -65.0977 6.6275 5.3733 -2.4935

JOB |

Energies

Energy Value Units
SCF Done: -852.743736080 Eh
Zero-point correction 0.135059 Eh
Thermal correction to Energy 0.145629 Eh
Thermal correction to Enthalpy 0.146573 Eh
Thermal correction to Gibbs Free Energy 0.097148 Eh
Sum of electronic and zero-point Energies -852.608677 Eh
Sum of electronic and thermal Energies -852.598107 Eh
Sum of electronic and thermal Enthalpies -852.597163 Eh
Sum of electronic and thermal Free Energies -852.646588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0382 0.0533 0.8741 3.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9244 -81.5606 -64.2815 6.1637 -4.7479 1.2873

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