GENERAL INFO

Title: 000260476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159485
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: -984.359143680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2315 -0.1479 -1.8051 2.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9821 -117.1936 -113.4836 -7.7550 -3.2592 -1.0622

JOB |

Energies

Energy Value Units
SCF Done: -984.359098178 Eh
Zero-point correction 0.259974 Eh
Thermal correction to Energy 0.278281 Eh
Thermal correction to Enthalpy 0.279226 Eh
Thermal correction to Gibbs Free Energy 0.212286 Eh
Sum of electronic and zero-point Energies -984.099125 Eh
Sum of electronic and thermal Energies -984.080817 Eh
Sum of electronic and thermal Enthalpies -984.079873 Eh
Sum of electronic and thermal Free Energies -984.146812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2564 -0.2400 1.7635 2.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0335 -116.4622 -114.2744 6.6902 5.0390 -1.8639

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