GENERAL INFO

Title: 000135165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 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: -661.274449000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1946 -0.7437 -1.4431 2.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2836 -75.0425 -80.0127 -0.5457 -8.2040 0.4895

JOB |

Energies

Energy Value Units
SCF Done: -661.274444758 Eh
Zero-point correction 0.164415 Eh
Thermal correction to Energy 0.176794 Eh
Thermal correction to Enthalpy 0.177738 Eh
Thermal correction to Gibbs Free Energy 0.124738 Eh
Sum of electronic and zero-point Energies -661.110029 Eh
Sum of electronic and thermal Energies -661.097650 Eh
Sum of electronic and thermal Enthalpies -661.096706 Eh
Sum of electronic and thermal Free Energies -661.149707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2599 -1.4369 0.6411 2.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5356 -79.1510 -75.3631 -8.2317 0.2838 -0.4859

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