GENERAL INFO

Title: 000100645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 O 1
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: -509.741794019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4547 2.2847 0.0017 6.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7875 -60.3926 -63.1398 2.0661 -0.0028 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -509.741798664 Eh
Zero-point correction 0.132022 Eh
Thermal correction to Energy 0.142472 Eh
Thermal correction to Enthalpy 0.143416 Eh
Thermal correction to Gibbs Free Energy 0.096033 Eh
Sum of electronic and zero-point Energies -509.609777 Eh
Sum of electronic and thermal Energies -509.599327 Eh
Sum of electronic and thermal Enthalpies -509.598383 Eh
Sum of electronic and thermal Free Energies -509.645765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7467 1.1683 0.0001 6.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9866 -61.6341 -63.1399 4.7635 0.0012 0.0006

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