GENERAL INFO

Title: 000158568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 O 2
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: -853.656507937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5379 4.5618 0.0007 4.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8671 -102.9568 -113.5259 -19.1494 0.0022 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -853.656507467 Eh
Zero-point correction 0.222064 Eh
Thermal correction to Energy 0.236787 Eh
Thermal correction to Enthalpy 0.237731 Eh
Thermal correction to Gibbs Free Energy 0.180079 Eh
Sum of electronic and zero-point Energies -853.434443 Eh
Sum of electronic and thermal Energies -853.419720 Eh
Sum of electronic and thermal Enthalpies -853.418776 Eh
Sum of electronic and thermal Free Energies -853.476428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5636 4.5531 -0.0007 4.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9163 -103.4725 -113.5258 18.5833 0.0006 0.0008

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