GENERAL INFO

Title: 000077851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -887.600297974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3379 6.0358 0.0023 12.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0796 -101.7314 -85.1275 10.4455 0.0040 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -887.600298271 Eh
Zero-point correction 0.180881 Eh
Thermal correction to Energy 0.194679 Eh
Thermal correction to Enthalpy 0.195624 Eh
Thermal correction to Gibbs Free Energy 0.138491 Eh
Sum of electronic and zero-point Energies -887.419417 Eh
Sum of electronic and thermal Energies -887.405619 Eh
Sum of electronic and thermal Enthalpies -887.404675 Eh
Sum of electronic and thermal Free Energies -887.461807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6080 -6.1657 0.0022 13.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8215 -101.3692 -85.1275 11.0216 -0.0040 0.0090

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