GENERAL INFO

Title: 000114024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 O 1
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: -702.465691497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2368 -4.0870 0.2798 9.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7749 -84.0501 -99.0602 -2.9806 0.4544 1.5855

JOB |

Energies

Energy Value Units
SCF Done: -702.465687253 Eh
Zero-point correction 0.209478 Eh
Thermal correction to Energy 0.222976 Eh
Thermal correction to Enthalpy 0.223920 Eh
Thermal correction to Gibbs Free Energy 0.168008 Eh
Sum of electronic and zero-point Energies -702.256209 Eh
Sum of electronic and thermal Energies -702.242711 Eh
Sum of electronic and thermal Enthalpies -702.241767 Eh
Sum of electronic and thermal Free Energies -702.297680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2888 -3.9692 -0.4135 9.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7316 -84.0970 -99.1844 2.5727 0.3097 -1.0579

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