GENERAL INFO

Title: 000270328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O3
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: -929.979447380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0087 5.5526 -0.7374 9.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2673 -103.1817 -117.9174 3.0218 -1.8489 2.7869

JOB |

Energies

Energy Value Units
SCF Done: -929.979441828 Eh
Zero-point correction 0.250144 Eh
Thermal correction to Energy 0.267539 Eh
Thermal correction to Enthalpy 0.268483 Eh
Thermal correction to Gibbs Free Energy 0.202738 Eh
Sum of electronic and zero-point Energies -929.729298 Eh
Sum of electronic and thermal Energies -929.711903 Eh
Sum of electronic and thermal Enthalpies -929.710959 Eh
Sum of electronic and thermal Free Energies -929.776704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0145 5.5272 0.8549 9.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5654 -103.3746 -118.0543 -2.9542 -1.8035 -2.4334

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