GENERAL INFO

Title: 000172305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 O 2
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: -794.723978412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5088 -0.0815 0.0045 3.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2986 -108.5428 -92.9054 0.8258 -0.0999 0.2393

JOB |

Energies

Energy Value Units
SCF Done: -794.723981642 Eh
Zero-point correction 0.223264 Eh
Thermal correction to Energy 0.236171 Eh
Thermal correction to Enthalpy 0.237116 Eh
Thermal correction to Gibbs Free Energy 0.183609 Eh
Sum of electronic and zero-point Energies -794.500718 Eh
Sum of electronic and thermal Energies -794.487810 Eh
Sum of electronic and thermal Enthalpies -794.486866 Eh
Sum of electronic and thermal Free Energies -794.540373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5082 0.1037 -0.0051 3.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1405 -108.5515 -92.9070 -0.6789 0.0958 0.2852

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