GENERAL INFO

Title: 000167530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103386
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: -700.330648227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8109 -2.0010 -0.5582 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2308 -89.2916 -85.3512 5.1786 5.6537 -6.5979

JOB |

Energies

Energy Value Units
SCF Done: -700.330632424 Eh
Zero-point correction 0.180785 Eh
Thermal correction to Energy 0.192734 Eh
Thermal correction to Enthalpy 0.193679 Eh
Thermal correction to Gibbs Free Energy 0.142076 Eh
Sum of electronic and zero-point Energies -700.149847 Eh
Sum of electronic and thermal Energies -700.137898 Eh
Sum of electronic and thermal Enthalpies -700.136954 Eh
Sum of electronic and thermal Free Energies -700.188556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9280 -1.7462 0.7710 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7500 -87.6644 -86.5892 -3.9935 6.4095 6.5207

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