GENERAL INFO

Title: 000144689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 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: -718.341581278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3677 -3.6015 -2.9748 7.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9441 -95.3365 -99.4278 13.9219 -6.3980 1.7942

JOB |

Energies

Energy Value Units
SCF Done: -718.341583802 Eh
Zero-point correction 0.189391 Eh
Thermal correction to Energy 0.205246 Eh
Thermal correction to Enthalpy 0.206190 Eh
Thermal correction to Gibbs Free Energy 0.144608 Eh
Sum of electronic and zero-point Energies -718.152193 Eh
Sum of electronic and thermal Energies -718.136338 Eh
Sum of electronic and thermal Enthalpies -718.135394 Eh
Sum of electronic and thermal Free Energies -718.196976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5449 -2.6975 3.5009 7.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8121 -98.1656 -95.3585 -5.5534 -13.2354 -5.0742

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