GENERAL INFO

Title: 000252615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O6
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: -966.382554644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7548 0.5640 0.0175 0.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0183 -119.6919 -105.7420 -9.7729 14.4458 7.0742

JOB |

Energies

Energy Value Units
SCF Done: -966.382548724 Eh
Zero-point correction 0.253374 Eh
Thermal correction to Energy 0.273375 Eh
Thermal correction to Enthalpy 0.274319 Eh
Thermal correction to Gibbs Free Energy 0.198061 Eh
Sum of electronic and zero-point Energies -966.129175 Eh
Sum of electronic and thermal Energies -966.109174 Eh
Sum of electronic and thermal Enthalpies -966.108229 Eh
Sum of electronic and thermal Free Energies -966.184488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7574 0.5600 -0.0285 0.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9077 -120.0458 -105.5069 9.8922 14.2230 -6.8830

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