GENERAL INFO

Title: 000290274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H3N3S
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: -639.919974767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3686 -0.1768 0.0011 4.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2075 -42.2533 -44.4162 5.5617 0.0215 -0.0182

JOB |

Energies

Energy Value Units
SCF Done: -639.919983074 Eh
Zero-point correction 0.058459 Eh
Thermal correction to Energy 0.063909 Eh
Thermal correction to Enthalpy 0.064853 Eh
Thermal correction to Gibbs Free Energy 0.029440 Eh
Sum of electronic and zero-point Energies -639.861524 Eh
Sum of electronic and thermal Energies -639.856075 Eh
Sum of electronic and thermal Enthalpies -639.855130 Eh
Sum of electronic and thermal Free Energies -639.890543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3598 -0.3294 -0.0008 4.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7144 -42.0356 -44.4162 -4.6289 0.0279 0.0155

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