GENERAL INFO

Title: 000083425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 4 O 3
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: -1059.12810511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3982 -5.4636 0.2130 5.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3124 -121.9642 -133.8091 27.0102 -1.7660 -0.0691

JOB |

Energies

Energy Value Units
SCF Done: -1059.12810596 Eh
Zero-point correction 0.237018 Eh
Thermal correction to Energy 0.254427 Eh
Thermal correction to Enthalpy 0.255371 Eh
Thermal correction to Gibbs Free Energy 0.192754 Eh
Sum of electronic and zero-point Energies -1058.891088 Eh
Sum of electronic and thermal Energies -1058.873679 Eh
Sum of electronic and thermal Enthalpies -1058.872735 Eh
Sum of electronic and thermal Free Energies -1058.935352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3302 -5.4918 0.2389 5.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4473 -122.9067 -133.7861 26.8905 -1.9075 -0.3003

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