GENERAL INFO

Title: 000047904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 5 O 1 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: -1402.40835247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2011 2.7026 2.0425 3.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6389 -133.4723 -147.0674 -21.2462 -10.2535 4.2686

JOB |

Energies

Energy Value Units
SCF Done: -1402.40835098 Eh
Zero-point correction 0.293225 Eh
Thermal correction to Energy 0.314067 Eh
Thermal correction to Enthalpy 0.315012 Eh
Thermal correction to Gibbs Free Energy 0.241058 Eh
Sum of electronic and zero-point Energies -1402.115126 Eh
Sum of electronic and thermal Energies -1402.094284 Eh
Sum of electronic and thermal Enthalpies -1402.093339 Eh
Sum of electronic and thermal Free Energies -1402.167293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7653 0.7315 1.8269 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1965 -108.4514 -149.0804 19.4719 0.3693 4.6796

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