GENERAL INFO

Title: 000170518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -623.957899698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1594 -2.3646 -0.0010 3.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8017 -79.9500 -84.1441 -1.1862 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -623.957911019 Eh
Zero-point correction 0.154811 Eh
Thermal correction to Energy 0.164399 Eh
Thermal correction to Enthalpy 0.165343 Eh
Thermal correction to Gibbs Free Energy 0.119805 Eh
Sum of electronic and zero-point Energies -623.803100 Eh
Sum of electronic and thermal Energies -623.793512 Eh
Sum of electronic and thermal Enthalpies -623.792568 Eh
Sum of electronic and thermal Free Energies -623.838106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2082 2.3191 0.0003 3.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6486 -79.8585 -84.1440 1.0746 -0.0012 -0.0008

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