GENERAL INFO

Title: 000290708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O4
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: -814.899997247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4057 0.6293 0.0090 9.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9711 -80.9824 -93.3873 -0.6341 0.0455 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -814.899997045 Eh
Zero-point correction 0.222333 Eh
Thermal correction to Energy 0.237983 Eh
Thermal correction to Enthalpy 0.238927 Eh
Thermal correction to Gibbs Free Energy 0.178205 Eh
Sum of electronic and zero-point Energies -814.677664 Eh
Sum of electronic and thermal Energies -814.662014 Eh
Sum of electronic and thermal Enthalpies -814.661070 Eh
Sum of electronic and thermal Free Energies -814.721792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4260 -0.1132 0.0064 9.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5117 -81.2618 -93.3872 -3.2873 0.0415 -0.0241

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