GENERAL INFO

Title: 000066949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 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: -679.162624796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5330 -3.3731 -0.0001 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6521 -53.2936 -50.5270 -1.4093 0.0037 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -679.162624675 Eh
Zero-point correction 0.084930 Eh
Thermal correction to Energy 0.092289 Eh
Thermal correction to Enthalpy 0.093233 Eh
Thermal correction to Gibbs Free Energy 0.053515 Eh
Sum of electronic and zero-point Energies -679.077695 Eh
Sum of electronic and thermal Energies -679.070336 Eh
Sum of electronic and thermal Enthalpies -679.069392 Eh
Sum of electronic and thermal Free Energies -679.109109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5394 -3.3701 -0.0002 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6747 -55.2330 -50.5270 0.8941 0.0005 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License