GENERAL INFO

Title: 000154194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -588.266599056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0132 5.5032 -0.8285 9.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9734 -75.8219 -77.5750 -13.9964 0.7950 -1.1542

JOB |

Energies

Energy Value Units
SCF Done: -588.266595065 Eh
Zero-point correction 0.192094 Eh
Thermal correction to Energy 0.203430 Eh
Thermal correction to Enthalpy 0.204374 Eh
Thermal correction to Gibbs Free Energy 0.153786 Eh
Sum of electronic and zero-point Energies -588.074501 Eh
Sum of electronic and thermal Energies -588.063166 Eh
Sum of electronic and thermal Enthalpies -588.062221 Eh
Sum of electronic and thermal Free Energies -588.112809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8889 -5.7267 -0.3892 9.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4338 -75.8117 -78.0686 14.4228 2.3572 -1.5926

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