GENERAL INFO

Title: 000126227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 O 3
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: -850.337513379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6117 -5.7064 -0.0572 9.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4000 -93.6633 -104.4007 -35.5983 -2.3651 -2.2002

JOB |

Energies

Energy Value Units
SCF Done: -850.337488967 Eh
Zero-point correction 0.255076 Eh
Thermal correction to Energy 0.272213 Eh
Thermal correction to Enthalpy 0.273158 Eh
Thermal correction to Gibbs Free Energy 0.210964 Eh
Sum of electronic and zero-point Energies -850.082413 Eh
Sum of electronic and thermal Energies -850.065276 Eh
Sum of electronic and thermal Enthalpies -850.064331 Eh
Sum of electronic and thermal Free Energies -850.126525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5300 -5.8081 0.2742 9.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8318 -95.5756 -104.0867 -36.9196 0.2325 -2.8971

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