GENERAL INFO

Title: 000286270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO4
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: -817.311883990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 -4.1025 -1.8054 4.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7826 -105.7705 -103.1146 2.9488 3.8574 3.3576

JOB |

Energies

Energy Value Units
SCF Done: -817.311880250 Eh
Zero-point correction 0.184954 Eh
Thermal correction to Energy 0.199940 Eh
Thermal correction to Enthalpy 0.200884 Eh
Thermal correction to Gibbs Free Energy 0.140876 Eh
Sum of electronic and zero-point Energies -817.126926 Eh
Sum of electronic and thermal Energies -817.111941 Eh
Sum of electronic and thermal Enthalpies -817.110996 Eh
Sum of electronic and thermal Free Energies -817.171004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0488 -4.1119 -1.7861 4.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7599 -105.8444 -102.8130 0.7451 4.4335 3.4420

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