GENERAL INFO

Title: 000242300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3OS
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: -792.353935297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0993 3.4276 -0.1546 4.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7485 -64.5420 -59.9418 6.7107 -1.1446 0.4851

JOB |

Energies

Energy Value Units
SCF Done: -792.353931533 Eh
Zero-point correction 0.094885 Eh
Thermal correction to Energy 0.103855 Eh
Thermal correction to Enthalpy 0.104799 Eh
Thermal correction to Gibbs Free Energy 0.059396 Eh
Sum of electronic and zero-point Energies -792.259047 Eh
Sum of electronic and thermal Energies -792.250076 Eh
Sum of electronic and thermal Enthalpies -792.249132 Eh
Sum of electronic and thermal Free Energies -792.294536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2913 -3.2470 0.0081 4.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9003 -64.0112 -59.9335 -8.5798 -0.0010 0.0147

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