GENERAL INFO

Title: 000125088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -737.459312200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6569 0.2203 0.0895 0.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1448 -70.4258 -89.1714 -9.1804 5.9872 -1.5837

JOB |

Energies

Energy Value Units
SCF Done: -737.459313222 Eh
Zero-point correction 0.169090 Eh
Thermal correction to Energy 0.184065 Eh
Thermal correction to Enthalpy 0.185010 Eh
Thermal correction to Gibbs Free Energy 0.123797 Eh
Sum of electronic and zero-point Energies -737.290223 Eh
Sum of electronic and thermal Energies -737.275248 Eh
Sum of electronic and thermal Enthalpies -737.274304 Eh
Sum of electronic and thermal Free Energies -737.335517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6500 -0.1673 -0.0142 0.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0435 -69.8425 -89.8630 10.2909 0.0419 0.0435

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