GENERAL INFO

Title: 000149486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -778.680754589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5357 -2.0547 2.1439 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3595 -61.3380 -61.6302 10.4440 -2.9691 -0.9390

JOB |

Energies

Energy Value Units
SCF Done: -778.680775727 Eh
Zero-point correction 0.151749 Eh
Thermal correction to Energy 0.161569 Eh
Thermal correction to Enthalpy 0.162514 Eh
Thermal correction to Gibbs Free Energy 0.115928 Eh
Sum of electronic and zero-point Energies -778.529027 Eh
Sum of electronic and thermal Energies -778.519206 Eh
Sum of electronic and thermal Enthalpies -778.518262 Eh
Sum of electronic and thermal Free Energies -778.564847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8286 1.9354 1.8711 3.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5784 -60.9184 -60.1494 10.4918 1.1380 2.1577

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