GENERAL INFO

Title: 000186282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 5 O 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: -1003.22429755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2007 0.6577 0.0815 0.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7168 -121.0888 -137.3473 -12.0321 -2.9799 3.1110

JOB |

Energies

Energy Value Units
SCF Done: -1003.22430198 Eh
Zero-point correction 0.269077 Eh
Thermal correction to Energy 0.287098 Eh
Thermal correction to Enthalpy 0.288042 Eh
Thermal correction to Gibbs Free Energy 0.221121 Eh
Sum of electronic and zero-point Energies -1002.955225 Eh
Sum of electronic and thermal Energies -1002.937204 Eh
Sum of electronic and thermal Enthalpies -1002.936260 Eh
Sum of electronic and thermal Free Energies -1003.003181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2087 -0.6595 -0.0262 0.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9927 -120.3086 -137.9390 -12.7016 0.0273 -0.0199

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