GENERAL INFO

Title: 000179371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110146
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: -853.682218239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5915 2.4833 0.4914 2.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1959 -85.0812 -115.9897 -13.8238 -8.5612 -4.6198

JOB |

Energies

Energy Value Units
SCF Done: -853.682226178 Eh
Zero-point correction 0.223284 Eh
Thermal correction to Energy 0.238800 Eh
Thermal correction to Enthalpy 0.239744 Eh
Thermal correction to Gibbs Free Energy 0.180082 Eh
Sum of electronic and zero-point Energies -853.458942 Eh
Sum of electronic and thermal Energies -853.443427 Eh
Sum of electronic and thermal Enthalpies -853.442482 Eh
Sum of electronic and thermal Free Energies -853.502144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4704 2.4789 0.6261 2.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0909 -83.9311 -115.4797 -11.7174 -8.6071 -2.3387

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