GENERAL INFO

Title: 000212235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5N3OS
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: -754.306379623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8697 3.2130 3.0406 6.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7228 -47.8413 -54.9739 2.1529 9.4006 1.0140

JOB |

Energies

Energy Value Units
SCF Done: -754.306379626 Eh
Zero-point correction 0.087808 Eh
Thermal correction to Energy 0.095808 Eh
Thermal correction to Enthalpy 0.096752 Eh
Thermal correction to Gibbs Free Energy 0.054501 Eh
Sum of electronic and zero-point Energies -754.218572 Eh
Sum of electronic and thermal Energies -754.210571 Eh
Sum of electronic and thermal Enthalpies -754.209627 Eh
Sum of electronic and thermal Free Energies -754.251878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2006 3.9941 0.5332 6.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9913 -49.2967 -51.9607 -9.0132 2.3745 1.4215

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