GENERAL INFO

Title: 000080813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50377
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: -700.277838929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4365 2.6177 0.0106 3.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9653 -97.6343 -88.9816 18.1752 0.6559 1.1876

JOB |

Energies

Energy Value Units
SCF Done: -700.277837493 Eh
Zero-point correction 0.178061 Eh
Thermal correction to Energy 0.190743 Eh
Thermal correction to Enthalpy 0.191687 Eh
Thermal correction to Gibbs Free Energy 0.137855 Eh
Sum of electronic and zero-point Energies -700.099777 Eh
Sum of electronic and thermal Energies -700.087094 Eh
Sum of electronic and thermal Enthalpies -700.086150 Eh
Sum of electronic and thermal Free Energies -700.139983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4220 2.6312 -0.0130 3.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5410 -97.5845 -88.9644 -18.1465 0.0159 -0.0983

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