GENERAL INFO

Title: 000240238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N2OS
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: -701.466563884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9905 -3.0576 -1.8610 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7077 -45.0688 -50.4460 -10.7512 1.0465 -1.4791

JOB |

Energies

Energy Value Units
SCF Done: -701.466540802 Eh
Zero-point correction 0.116827 Eh
Thermal correction to Energy 0.125854 Eh
Thermal correction to Enthalpy 0.126798 Eh
Thermal correction to Gibbs Free Energy 0.081863 Eh
Sum of electronic and zero-point Energies -701.349714 Eh
Sum of electronic and thermal Energies -701.340687 Eh
Sum of electronic and thermal Enthalpies -701.339743 Eh
Sum of electronic and thermal Free Energies -701.384678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1213 -2.7196 2.2672 3.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1190 -45.6788 -50.4993 12.2477 -2.0669 1.0742

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