GENERAL INFO

Title: 000228087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O4
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: -867.587527500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1190 3.6832 -0.9079 4.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1734 -96.4129 -98.8147 16.0682 -3.1390 -1.4804

JOB |

Energies

Energy Value Units
SCF Done: -867.587522272 Eh
Zero-point correction 0.191456 Eh
Thermal correction to Energy 0.207918 Eh
Thermal correction to Enthalpy 0.208862 Eh
Thermal correction to Gibbs Free Energy 0.144569 Eh
Sum of electronic and zero-point Energies -867.396066 Eh
Sum of electronic and thermal Energies -867.379605 Eh
Sum of electronic and thermal Enthalpies -867.378660 Eh
Sum of electronic and thermal Free Energies -867.442953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2331 -3.6951 0.1012 4.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5467 -97.0164 -99.3352 17.0008 -0.1442 0.1306

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