GENERAL INFO

Title: 000003433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 3
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: -908.047070552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7796 5.2896 0.7108 5.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4645 -100.4844 -108.8488 -7.3093 6.9537 1.1092

JOB |

Energies

Energy Value Units
SCF Done: -908.047065434 Eh
Zero-point correction 0.233453 Eh
Thermal correction to Energy 0.250406 Eh
Thermal correction to Enthalpy 0.251350 Eh
Thermal correction to Gibbs Free Energy 0.186736 Eh
Sum of electronic and zero-point Energies -907.813613 Eh
Sum of electronic and thermal Energies -907.796659 Eh
Sum of electronic and thermal Enthalpies -907.795715 Eh
Sum of electronic and thermal Free Energies -907.860329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1348 5.3734 -0.4460 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9807 -98.5770 -108.9683 5.6449 7.3542 0.1703

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