GENERAL INFO

Title: 000012812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -550.170561759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2660 0.0092 2.1104 3.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4282 -68.6506 -66.9004 0.0283 5.2751 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -550.170547872 Eh
Zero-point correction 0.183529 Eh
Thermal correction to Energy 0.194533 Eh
Thermal correction to Enthalpy 0.195477 Eh
Thermal correction to Gibbs Free Energy 0.145374 Eh
Sum of electronic and zero-point Energies -549.987019 Eh
Sum of electronic and thermal Energies -549.976015 Eh
Sum of electronic and thermal Enthalpies -549.975070 Eh
Sum of electronic and thermal Free Energies -550.025173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2644 2.0839 -0.3487 3.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2483 -67.0360 -68.6077 -4.7992 0.7974 -0.2659

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