GENERAL INFO

Title: 000078764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 5
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: -738.946794796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6264 0.1986 1.6943 4.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6969 -75.3587 -81.0760 -14.1184 -1.6323 1.5998

JOB |

Energies

Energy Value Units
SCF Done: -738.946791649 Eh
Zero-point correction 0.144114 Eh
Thermal correction to Energy 0.157114 Eh
Thermal correction to Enthalpy 0.158058 Eh
Thermal correction to Gibbs Free Energy 0.103438 Eh
Sum of electronic and zero-point Energies -738.802678 Eh
Sum of electronic and thermal Energies -738.789678 Eh
Sum of electronic and thermal Enthalpies -738.788734 Eh
Sum of electronic and thermal Free Energies -738.843354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6031 0.3105 1.7273 4.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3851 -75.2224 -81.4864 -14.2257 -0.9707 1.0087

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