GENERAL INFO

Title: 000115222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89996
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: -718.524022286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6510 -2.3903 -0.0002 10.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1732 -78.7520 -97.4083 2.7708 0.0039 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -718.524022568 Eh
Zero-point correction 0.197977 Eh
Thermal correction to Energy 0.210617 Eh
Thermal correction to Enthalpy 0.211562 Eh
Thermal correction to Gibbs Free Energy 0.159406 Eh
Sum of electronic and zero-point Energies -718.326045 Eh
Sum of electronic and thermal Energies -718.313405 Eh
Sum of electronic and thermal Enthalpies -718.312461 Eh
Sum of electronic and thermal Free Energies -718.364616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6528 2.3820 0.0002 10.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0291 -78.8089 -97.4083 -3.1066 -0.0048 0.0037

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