GENERAL INFO

Title: 000279063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O4
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: -813.640673810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8481 0.0792 -3.9906 4.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8685 -81.0115 -100.1830 -9.6007 23.8341 4.8173

JOB |

Energies

Energy Value Units
SCF Done: -813.640661285 Eh
Zero-point correction 0.202909 Eh
Thermal correction to Energy 0.217060 Eh
Thermal correction to Enthalpy 0.218004 Eh
Thermal correction to Gibbs Free Energy 0.161349 Eh
Sum of electronic and zero-point Energies -813.437752 Eh
Sum of electronic and thermal Energies -813.423601 Eh
Sum of electronic and thermal Enthalpies -813.422657 Eh
Sum of electronic and thermal Free Energies -813.479312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9339 -2.4088 3.1039 4.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4800 -83.4970 -96.1530 -7.8728 25.1679 7.8180

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