GENERAL INFO

Title: 000019909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -639.900390970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2260 -2.8487 0.0001 4.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5433 -45.5282 -44.5299 3.9029 0.0013 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -639.900388849 Eh
Zero-point correction 0.057456 Eh
Thermal correction to Energy 0.063025 Eh
Thermal correction to Enthalpy 0.063969 Eh
Thermal correction to Gibbs Free Energy 0.028348 Eh
Sum of electronic and zero-point Energies -639.842933 Eh
Sum of electronic and thermal Energies -639.837364 Eh
Sum of electronic and thermal Enthalpies -639.836420 Eh
Sum of electronic and thermal Free Energies -639.872041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7882 -3.2784 0.0001 4.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8363 -48.2925 -44.5296 2.3809 0.0016 -0.0007

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