GENERAL INFO

Title: 000053600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -813.374387986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1281 2.4222 1.3420 2.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4389 -96.3612 -93.7320 -7.0908 -9.0184 -1.3086

JOB |

Energies

Energy Value Units
SCF Done: -813.374377119 Eh
Zero-point correction 0.186797 Eh
Thermal correction to Energy 0.201187 Eh
Thermal correction to Enthalpy 0.202131 Eh
Thermal correction to Gibbs Free Energy 0.141907 Eh
Sum of electronic and zero-point Energies -813.187580 Eh
Sum of electronic and thermal Energies -813.173190 Eh
Sum of electronic and thermal Enthalpies -813.172246 Eh
Sum of electronic and thermal Free Energies -813.232470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1211 -2.1992 1.6873 2.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4503 -95.9850 -94.2807 -5.8053 10.2709 1.7049

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