GENERAL INFO

Title: 000100782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3 O 4
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: -888.689722043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7497 1.2473 -0.9677 4.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2231 -99.2426 -102.2038 14.9972 -12.3840 -6.0068

JOB |

Energies

Energy Value Units
SCF Done: -888.689670754 Eh
Zero-point correction 0.193643 Eh
Thermal correction to Energy 0.208901 Eh
Thermal correction to Enthalpy 0.209845 Eh
Thermal correction to Gibbs Free Energy 0.149747 Eh
Sum of electronic and zero-point Energies -888.496028 Eh
Sum of electronic and thermal Energies -888.480770 Eh
Sum of electronic and thermal Enthalpies -888.479826 Eh
Sum of electronic and thermal Free Energies -888.539924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8168 1.4089 0.0050 4.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9582 -96.4019 -106.8921 -19.2142 0.0934 -0.0070

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