GENERAL INFO

Title: 000080445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50647
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: -718.469050007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 -7.0138 0.0009 7.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6493 -84.5290 -98.1159 0.0038 -0.0004 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -718.469050006 Eh
Zero-point correction 0.196201 Eh
Thermal correction to Energy 0.208005 Eh
Thermal correction to Enthalpy 0.208950 Eh
Thermal correction to Gibbs Free Energy 0.157057 Eh
Sum of electronic and zero-point Energies -718.272849 Eh
Sum of electronic and thermal Energies -718.261045 Eh
Sum of electronic and thermal Enthalpies -718.260100 Eh
Sum of electronic and thermal Free Energies -718.311993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 7.0138 0.0009 7.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6492 -84.6389 -98.1159 -0.0027 0.0004 -0.0014

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