GENERAL INFO

Title: 000116559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 2
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: -585.993060124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2450 2.3088 0.2608 7.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1917 -69.5914 -69.9466 -2.4646 -1.8014 -0.0705

JOB |

Energies

Energy Value Units
SCF Done: -585.993045206 Eh
Zero-point correction 0.158440 Eh
Thermal correction to Energy 0.170019 Eh
Thermal correction to Enthalpy 0.170963 Eh
Thermal correction to Gibbs Free Energy 0.120355 Eh
Sum of electronic and zero-point Energies -585.834606 Eh
Sum of electronic and thermal Energies -585.823026 Eh
Sum of electronic and thermal Enthalpies -585.822082 Eh
Sum of electronic and thermal Free Energies -585.872690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1989 2.3590 0.7055 7.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2078 -70.2484 -69.9730 3.8576 0.1177 0.0119

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