GENERAL INFO

Title: 000288272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O3
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: -908.112486823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9464 -2.3087 -2.6209 4.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0911 -109.3176 -105.1673 -8.7935 -1.3872 -3.0781

JOB |

Energies

Energy Value Units
SCF Done: -908.112472795 Eh
Zero-point correction 0.235148 Eh
Thermal correction to Energy 0.251763 Eh
Thermal correction to Enthalpy 0.252707 Eh
Thermal correction to Gibbs Free Energy 0.190400 Eh
Sum of electronic and zero-point Energies -907.877325 Eh
Sum of electronic and thermal Energies -907.860710 Eh
Sum of electronic and thermal Enthalpies -907.859765 Eh
Sum of electronic and thermal Free Energies -907.922073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1687 -2.6542 1.9475 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0421 -105.6750 -108.9967 -1.6844 9.1013 3.3096

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