GENERAL INFO

Title: 000001522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 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: -773.760888659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1461 -2.0456 -1.4187 2.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8010 -98.6720 -100.7864 -2.2059 -7.1106 3.5323

JOB |

Energies

Energy Value Units
SCF Done: -773.760900515 Eh
Zero-point correction 0.214883 Eh
Thermal correction to Energy 0.228681 Eh
Thermal correction to Enthalpy 0.229625 Eh
Thermal correction to Gibbs Free Energy 0.173130 Eh
Sum of electronic and zero-point Energies -773.546017 Eh
Sum of electronic and thermal Energies -773.532220 Eh
Sum of electronic and thermal Enthalpies -773.531276 Eh
Sum of electronic and thermal Free Energies -773.587771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2067 -1.9502 1.5405 2.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6772 -99.4517 -100.5157 0.5913 -6.6654 -3.3276

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