GENERAL INFO

Title: 000254616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O9
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: -1188.17653008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4071 -1.5662 2.3272 5.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7813 -116.1629 -132.1066 7.1863 -20.8975 1.1343

JOB |

Energies

Energy Value Units
SCF Done: -1188.17653605 Eh
Zero-point correction 0.200798 Eh
Thermal correction to Energy 0.219910 Eh
Thermal correction to Enthalpy 0.220854 Eh
Thermal correction to Gibbs Free Energy 0.150412 Eh
Sum of electronic and zero-point Energies -1187.975738 Eh
Sum of electronic and thermal Energies -1187.956626 Eh
Sum of electronic and thermal Enthalpies -1187.955682 Eh
Sum of electronic and thermal Free Energies -1188.026124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5326 -2.5968 0.0056 5.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9673 -123.2465 -121.0320 -20.0221 -7.7543 -4.8490

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