GENERAL INFO

Title: 000118995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89325
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: -679.185495331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4563 -0.9068 0.0007 1.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8901 -46.4106 -53.7631 2.8162 0.0005 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -679.185505561 Eh
Zero-point correction 0.086073 Eh
Thermal correction to Energy 0.093656 Eh
Thermal correction to Enthalpy 0.094600 Eh
Thermal correction to Gibbs Free Energy 0.054809 Eh
Sum of electronic and zero-point Energies -679.099432 Eh
Sum of electronic and thermal Energies -679.091849 Eh
Sum of electronic and thermal Enthalpies -679.090905 Eh
Sum of electronic and thermal Free Energies -679.130696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3423 -0.9559 0.0007 1.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9336 -45.0747 -53.7634 4.7768 0.0007 -0.0009

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