GENERAL INFO

Title: 000146314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 O 4
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: -737.629701664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5584 0.1331 1.0857 1.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7178 -84.2568 -81.0503 -12.2376 -3.6285 4.9640

JOB |

Energies

Energy Value Units
SCF Done: -737.629699950 Eh
Zero-point correction 0.190633 Eh
Thermal correction to Energy 0.205942 Eh
Thermal correction to Enthalpy 0.206886 Eh
Thermal correction to Gibbs Free Energy 0.145766 Eh
Sum of electronic and zero-point Energies -737.439067 Eh
Sum of electronic and thermal Energies -737.423758 Eh
Sum of electronic and thermal Enthalpies -737.422814 Eh
Sum of electronic and thermal Free Energies -737.483934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 -0.1563 -1.0776 1.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0794 -84.4614 -81.5001 12.1034 3.3295 4.8931

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