GENERAL INFO

Title: 000150320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 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: -718.428064314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3156 0.1647 0.6801 0.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2493 -91.5795 -96.7052 -5.7487 4.7904 2.9809

JOB |

Energies

Energy Value Units
SCF Done: -718.428076724 Eh
Zero-point correction 0.196462 Eh
Thermal correction to Energy 0.209441 Eh
Thermal correction to Enthalpy 0.210385 Eh
Thermal correction to Gibbs Free Energy 0.157344 Eh
Sum of electronic and zero-point Energies -718.231614 Eh
Sum of electronic and thermal Energies -718.218636 Eh
Sum of electronic and thermal Enthalpies -718.217691 Eh
Sum of electronic and thermal Free Energies -718.270733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3197 -0.1736 0.6759 0.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1278 -91.6543 -96.8649 -5.3870 -4.4023 -3.0545

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