GENERAL INFO

Title: 000002951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 4 O 5
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1132.60604977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9560 -1.3401 -1.1293 13.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.3010 -148.5862 -134.8992 -21.5629 -1.8730 -3.5076

JOB |

Energies

Energy Value Units
SCF Done: -1132.60607997 Eh
Zero-point correction 0.214259 Eh
Thermal correction to Energy 0.233275 Eh
Thermal correction to Enthalpy 0.234219 Eh
Thermal correction to Gibbs Free Energy 0.164225 Eh
Sum of electronic and zero-point Energies -1132.391821 Eh
Sum of electronic and thermal Energies -1132.372805 Eh
Sum of electronic and thermal Enthalpies -1132.371861 Eh
Sum of electronic and thermal Free Energies -1132.441855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6515 -2.2972 0.0260 12.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.1771 -148.5215 -133.9199 -12.0437 0.0231 -0.0543

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