GENERAL INFO

Title: 000019706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -874.247399215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8218 1.7154 -0.2665 1.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7830 -83.0009 -79.7763 1.0993 -0.4583 -0.4284

JOB |

Energies

Energy Value Units
SCF Done: -874.247391462 Eh
Zero-point correction 0.201645 Eh
Thermal correction to Energy 0.215402 Eh
Thermal correction to Enthalpy 0.216347 Eh
Thermal correction to Gibbs Free Energy 0.159349 Eh
Sum of electronic and zero-point Energies -874.045747 Eh
Sum of electronic and thermal Energies -874.031989 Eh
Sum of electronic and thermal Enthalpies -874.031045 Eh
Sum of electronic and thermal Free Energies -874.088042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 1.9059 0.2322 1.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9805 -79.4499 -79.8711 -5.4980 -0.1422 0.3451

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