GENERAL INFO

Title: 000264352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O4
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: -907.064840810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7151 -0.1166 2.5011 3.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2226 -100.2091 -105.8285 15.2843 9.1647 -0.6559

JOB |

Energies

Energy Value Units
SCF Done: -907.064813280 Eh
Zero-point correction 0.224443 Eh
Thermal correction to Energy 0.241373 Eh
Thermal correction to Enthalpy 0.242317 Eh
Thermal correction to Gibbs Free Energy 0.179130 Eh
Sum of electronic and zero-point Energies -906.840370 Eh
Sum of electronic and thermal Energies -906.823440 Eh
Sum of electronic and thermal Enthalpies -906.822496 Eh
Sum of electronic and thermal Free Energies -906.885683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7189 -0.1181 -2.4964 3.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0218 -104.3652 -105.8517 -16.9221 -5.0662 -2.2525

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