GENERAL INFO

Title: 000174534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 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: -867.562665249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3072 0.6235 -0.0308 7.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1993 -117.3369 -103.3094 3.0349 0.3264 -0.4910

JOB |

Energies

Energy Value Units
SCF Done: -867.562662181 Eh
Zero-point correction 0.180582 Eh
Thermal correction to Energy 0.194672 Eh
Thermal correction to Enthalpy 0.195616 Eh
Thermal correction to Gibbs Free Energy 0.139763 Eh
Sum of electronic and zero-point Energies -867.382080 Eh
Sum of electronic and thermal Energies -867.367990 Eh
Sum of electronic and thermal Enthalpies -867.367046 Eh
Sum of electronic and thermal Free Energies -867.422899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3078 -0.6172 0.0017 7.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6410 -117.4402 -103.2888 -2.5273 -0.0076 -0.0317

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