GENERAL INFO

Title: 000100001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 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: -892.013949901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3586 5.0535 -2.1502 7.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4075 -116.7655 -110.3376 -11.9525 -0.8662 -16.1672

JOB |

Energies

Energy Value Units
SCF Done: -892.013927180 Eh
Zero-point correction 0.245709 Eh
Thermal correction to Energy 0.262424 Eh
Thermal correction to Enthalpy 0.263368 Eh
Thermal correction to Gibbs Free Energy 0.198548 Eh
Sum of electronic and zero-point Energies -891.768218 Eh
Sum of electronic and thermal Energies -891.751503 Eh
Sum of electronic and thermal Enthalpies -891.750559 Eh
Sum of electronic and thermal Free Energies -891.815379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6457 4.8857 -1.7693 7.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2854 -111.5409 -114.0320 -12.2430 -3.6133 -15.6163

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