GENERAL INFO

Title: 000096395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -663.384460189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0279 -0.5298 0.3085 1.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3653 -90.0346 -83.8412 -4.3509 4.7662 -0.6964

JOB |

Energies

Energy Value Units
SCF Done: -663.384462742 Eh
Zero-point correction 0.194554 Eh
Thermal correction to Energy 0.207700 Eh
Thermal correction to Enthalpy 0.208645 Eh
Thermal correction to Gibbs Free Energy 0.152218 Eh
Sum of electronic and zero-point Energies -663.189909 Eh
Sum of electronic and thermal Energies -663.176762 Eh
Sum of electronic and thermal Enthalpies -663.175818 Eh
Sum of electronic and thermal Free Energies -663.232245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0334 -0.5224 0.3028 1.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5048 -90.0975 -83.9096 -4.0859 4.5645 -0.6050

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