GENERAL INFO

Title: 000201315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -677.901731708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8213 -1.4800 0.0006 3.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9522 -56.7521 -45.0027 1.4719 -0.0028 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -677.901745969 Eh
Zero-point correction 0.060550 Eh
Thermal correction to Energy 0.067208 Eh
Thermal correction to Enthalpy 0.068152 Eh
Thermal correction to Gibbs Free Energy 0.029263 Eh
Sum of electronic and zero-point Energies -677.841196 Eh
Sum of electronic and thermal Energies -677.834538 Eh
Sum of electronic and thermal Enthalpies -677.833594 Eh
Sum of electronic and thermal Free Energies -677.872483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7550 -1.6000 -0.0004 3.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2125 -56.8609 -45.0028 2.4678 -0.0014 0.0156

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