GENERAL INFO

Title: 000244736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O3
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: -1006.02053957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3692 -1.8879 -3.0306 4.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8126 -108.6857 -121.6215 6.3018 2.6616 -1.8205

JOB |

Energies

Energy Value Units
SCF Done: -1006.02049408 Eh
Zero-point correction 0.260036 Eh
Thermal correction to Energy 0.278315 Eh
Thermal correction to Enthalpy 0.279260 Eh
Thermal correction to Gibbs Free Energy 0.210184 Eh
Sum of electronic and zero-point Energies -1005.760458 Eh
Sum of electronic and thermal Energies -1005.742179 Eh
Sum of electronic and thermal Enthalpies -1005.741235 Eh
Sum of electronic and thermal Free Energies -1005.810310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3544 2.0045 2.9720 4.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7784 -137.0071 -121.8283 28.8230 -2.4635 -0.0433

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