GENERAL INFO

Title: 000057148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -928.709938202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3029 -2.9803 -1.5375 7.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8500 -129.0217 -118.3681 7.5028 -13.7388 4.2518

JOB |

Energies

Energy Value Units
SCF Done: -928.709936556 Eh
Zero-point correction 0.225660 Eh
Thermal correction to Energy 0.242554 Eh
Thermal correction to Enthalpy 0.243498 Eh
Thermal correction to Gibbs Free Energy 0.178967 Eh
Sum of electronic and zero-point Energies -928.484276 Eh
Sum of electronic and thermal Energies -928.467383 Eh
Sum of electronic and thermal Enthalpies -928.466439 Eh
Sum of electronic and thermal Free Energies -928.530969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4929 2.5794 1.4706 7.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9653 -128.2522 -118.5176 -8.1394 14.3404 3.6586

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