GENERAL INFO

Title: 000134576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -759.449718666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 -1.0479 2.6438 2.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3380 -100.7320 -97.7885 0.3068 7.4350 2.1227

JOB |

Energies

Energy Value Units
SCF Done: -759.449729681 Eh
Zero-point correction 0.195136 Eh
Thermal correction to Energy 0.209110 Eh
Thermal correction to Enthalpy 0.210055 Eh
Thermal correction to Gibbs Free Energy 0.153520 Eh
Sum of electronic and zero-point Energies -759.254593 Eh
Sum of electronic and thermal Energies -759.240619 Eh
Sum of electronic and thermal Enthalpies -759.239675 Eh
Sum of electronic and thermal Free Energies -759.296210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 -0.9878 -2.6671 2.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1389 -100.5206 -98.1017 0.2468 6.4700 -1.8960

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