GENERAL INFO

Title: 000127257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 O 3
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: -736.022501644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0525 2.0733 2.8548 3.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8633 -89.8159 -85.9676 11.7051 -11.5267 -1.3646

JOB |

Energies

Energy Value Units
SCF Done: -736.022477489 Eh
Zero-point correction 0.152533 Eh
Thermal correction to Energy 0.164937 Eh
Thermal correction to Enthalpy 0.165881 Eh
Thermal correction to Gibbs Free Energy 0.112087 Eh
Sum of electronic and zero-point Energies -735.869945 Eh
Sum of electronic and thermal Energies -735.857541 Eh
Sum of electronic and thermal Enthalpies -735.856597 Eh
Sum of electronic and thermal Free Energies -735.910391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5612 2.1284 2.9519 3.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6088 -84.5901 -86.4640 10.7580 -10.3628 -3.7849

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