GENERAL INFO

Title: 000021140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -700.285941005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7409 3.1084 -0.0801 3.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0881 -78.7012 -86.2348 3.1840 -9.0254 -4.2822

JOB |

Energies

Energy Value Units
SCF Done: -700.285931563 Eh
Zero-point correction 0.180185 Eh
Thermal correction to Energy 0.192949 Eh
Thermal correction to Enthalpy 0.193893 Eh
Thermal correction to Gibbs Free Energy 0.140480 Eh
Sum of electronic and zero-point Energies -700.105747 Eh
Sum of electronic and thermal Energies -700.092982 Eh
Sum of electronic and thermal Enthalpies -700.092038 Eh
Sum of electronic and thermal Free Energies -700.145451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7363 2.9111 1.1000 3.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9533 -77.6255 -89.9190 6.0348 -6.0609 -1.0426

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