GENERAL INFO

Title: 000113410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 O 1 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: -700.252550342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5251 -0.2513 0.0026 2.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7454 -48.8634 -49.5804 -3.8629 -2.9179 1.5664

JOB |

Energies

Energy Value Units
SCF Done: -700.252545055 Eh
Zero-point correction 0.094124 Eh
Thermal correction to Energy 0.101864 Eh
Thermal correction to Enthalpy 0.102808 Eh
Thermal correction to Gibbs Free Energy 0.061505 Eh
Sum of electronic and zero-point Energies -700.158421 Eh
Sum of electronic and thermal Energies -700.150681 Eh
Sum of electronic and thermal Enthalpies -700.149737 Eh
Sum of electronic and thermal Free Energies -700.191040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4752 -0.5605 0.0119 2.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3454 -46.3230 -50.8616 -4.3973 0.0362 0.0079

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