GENERAL INFO

Title: 000151480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -759.433751248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6908 -0.2395 1.9116 5.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8604 -91.7465 -97.9265 6.2198 -4.4832 0.8706

JOB |

Energies

Energy Value Units
SCF Done: -759.433695349 Eh
Zero-point correction 0.194828 Eh
Thermal correction to Energy 0.208480 Eh
Thermal correction to Enthalpy 0.209425 Eh
Thermal correction to Gibbs Free Energy 0.152473 Eh
Sum of electronic and zero-point Energies -759.238867 Eh
Sum of electronic and thermal Energies -759.225215 Eh
Sum of electronic and thermal Enthalpies -759.224271 Eh
Sum of electronic and thermal Free Energies -759.281223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6739 0.2055 1.9568 5.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5025 -91.5088 -98.2207 5.4685 -5.2920 -0.4279

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