GENERAL INFO

Title: 000063693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -815.621024245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4077 -2.3232 1.2410 3.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3080 -110.1319 -107.0884 -6.2552 4.2099 2.0442

JOB |

Energies

Energy Value Units
SCF Done: -815.621055076 Eh
Zero-point correction 0.216381 Eh
Thermal correction to Energy 0.231669 Eh
Thermal correction to Enthalpy 0.232613 Eh
Thermal correction to Gibbs Free Energy 0.172999 Eh
Sum of electronic and zero-point Energies -815.404674 Eh
Sum of electronic and thermal Energies -815.389386 Eh
Sum of electronic and thermal Enthalpies -815.388442 Eh
Sum of electronic and thermal Free Energies -815.448056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6254 -2.4167 0.0098 3.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2100 -108.0993 -106.0886 -8.8555 -0.0005 -0.0194

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