GENERAL INFO

Title: 000035686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1099.43789536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2431 -1.6010 -2.6822 3.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5499 -125.5679 -138.6441 -4.5490 5.4668 -1.3483

JOB |

Energies

Energy Value Units
SCF Done: -1099.43791665 Eh
Zero-point correction 0.280561 Eh
Thermal correction to Energy 0.301440 Eh
Thermal correction to Enthalpy 0.302384 Eh
Thermal correction to Gibbs Free Energy 0.227419 Eh
Sum of electronic and zero-point Energies -1099.157356 Eh
Sum of electronic and thermal Energies -1099.136476 Eh
Sum of electronic and thermal Enthalpies -1099.135532 Eh
Sum of electronic and thermal Free Energies -1099.210497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2798 2.1764 -2.2368 3.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5999 -126.9266 -137.0292 -3.3700 -6.1868 4.0664

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