GENERAL INFO

Title: 000152428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98759
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: -759.410407225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4145 -0.3750 -1.1148 3.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2739 -84.2396 -86.6146 -4.0693 1.0370 -9.6131

JOB |

Energies

Energy Value Units
SCF Done: -759.410390465 Eh
Zero-point correction 0.194451 Eh
Thermal correction to Energy 0.208360 Eh
Thermal correction to Enthalpy 0.209304 Eh
Thermal correction to Gibbs Free Energy 0.153344 Eh
Sum of electronic and zero-point Energies -759.215939 Eh
Sum of electronic and thermal Energies -759.202031 Eh
Sum of electronic and thermal Enthalpies -759.201087 Eh
Sum of electronic and thermal Free Energies -759.257046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4138 -0.0332 -1.1796 3.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5815 -75.2590 -95.4448 -0.6157 1.0667 0.6774

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