GENERAL INFO

Title: 000277623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O4
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: -984.154951278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1224 -0.0819 -0.8314 9.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9336 -130.7414 -116.1398 0.6326 -1.4921 4.2800

JOB |

Energies

Energy Value Units
SCF Done: -984.154929907 Eh
Zero-point correction 0.253823 Eh
Thermal correction to Energy 0.273448 Eh
Thermal correction to Enthalpy 0.274392 Eh
Thermal correction to Gibbs Free Energy 0.202993 Eh
Sum of electronic and zero-point Energies -983.901107 Eh
Sum of electronic and thermal Energies -983.881482 Eh
Sum of electronic and thermal Enthalpies -983.880537 Eh
Sum of electronic and thermal Free Energies -983.951937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1068 0.1482 -0.9795 9.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6632 -131.2578 -115.6322 1.2278 0.9546 -3.2842

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