GENERAL INFO

Title: 000170265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 O 4
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: -662.590401396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0589 2.2655 0.0006 6.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3530 -64.0622 -75.0739 4.1179 -0.0024 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -662.590401161 Eh
Zero-point correction 0.119164 Eh
Thermal correction to Energy 0.129303 Eh
Thermal correction to Enthalpy 0.130247 Eh
Thermal correction to Gibbs Free Energy 0.083028 Eh
Sum of electronic and zero-point Energies -662.471237 Eh
Sum of electronic and thermal Energies -662.461098 Eh
Sum of electronic and thermal Enthalpies -662.460154 Eh
Sum of electronic and thermal Free Energies -662.507373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0731 -2.2272 0.0006 6.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9569 -64.1893 -75.0740 4.2586 0.0025 -0.0009

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