GENERAL INFO

Title: 000161267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101746
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: -814.687792397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2766 -0.2690 3.0754 4.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4768 -98.9530 -102.4432 -12.3322 20.2000 -4.9001

JOB |

Energies

Energy Value Units
SCF Done: -814.687787907 Eh
Zero-point correction 0.209332 Eh
Thermal correction to Energy 0.225619 Eh
Thermal correction to Enthalpy 0.226563 Eh
Thermal correction to Gibbs Free Energy 0.162673 Eh
Sum of electronic and zero-point Energies -814.478456 Eh
Sum of electronic and thermal Energies -814.462169 Eh
Sum of electronic and thermal Enthalpies -814.461225 Eh
Sum of electronic and thermal Free Energies -814.525115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3314 0.1060 -3.0261 4.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1849 -100.3777 -102.5498 10.6550 21.6350 4.4397

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