GENERAL INFO

Title: 000121736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -814.578017277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5884 -5.0947 1.4701 10.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0622 -101.1345 -97.6272 14.7451 -0.4236 0.4994

JOB |

Energies

Energy Value Units
SCF Done: -814.578020586 Eh
Zero-point correction 0.208793 Eh
Thermal correction to Energy 0.224049 Eh
Thermal correction to Enthalpy 0.224993 Eh
Thermal correction to Gibbs Free Energy 0.165909 Eh
Sum of electronic and zero-point Energies -814.369227 Eh
Sum of electronic and thermal Energies -814.353971 Eh
Sum of electronic and thermal Enthalpies -814.353027 Eh
Sum of electronic and thermal Free Energies -814.412112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6917 -4.9183 1.4632 10.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9878 -102.2850 -97.6349 14.4068 0.0112 0.4536

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