GENERAL INFO

Title: 000013243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -663.815286518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8002 -0.0066 -2.0964 6.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0749 -67.6086 -80.9438 0.0013 -3.3956 -0.0361

JOB |

Energies

Energy Value Units
SCF Done: -663.815283590 Eh
Zero-point correction 0.139567 Eh
Thermal correction to Energy 0.150702 Eh
Thermal correction to Enthalpy 0.151646 Eh
Thermal correction to Gibbs Free Energy 0.100919 Eh
Sum of electronic and zero-point Energies -663.675717 Eh
Sum of electronic and thermal Energies -663.664582 Eh
Sum of electronic and thermal Enthalpies -663.663638 Eh
Sum of electronic and thermal Free Energies -663.714364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7574 0.0060 -2.2113 6.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8122 -67.6086 -80.7250 0.0023 3.3648 0.0321

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