GENERAL INFO

Title: 000047905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30869
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: -1402.41024748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4745 -0.4288 0.3659 3.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2100 -116.3926 -145.8616 -1.6557 -10.8950 8.2207

JOB |

Energies

Energy Value Units
SCF Done: -1402.41026358 Eh
Zero-point correction 0.293347 Eh
Thermal correction to Energy 0.314147 Eh
Thermal correction to Enthalpy 0.315091 Eh
Thermal correction to Gibbs Free Energy 0.241001 Eh
Sum of electronic and zero-point Energies -1402.116916 Eh
Sum of electronic and thermal Energies -1402.096117 Eh
Sum of electronic and thermal Enthalpies -1402.095173 Eh
Sum of electronic and thermal Free Energies -1402.169263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8067 -2.0245 0.6416 3.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8499 -116.6969 -148.9078 7.5332 -7.0883 6.6019

Report data Creative Commons License
This HTML file Creative Commons License