GENERAL INFO

Title: 000245646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO5
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: -738.967797912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3897 -0.0587 1.2811 6.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1627 -88.8773 -83.3811 10.9182 -5.5543 -6.0037

JOB |

Energies

Energy Value Units
SCF Done: -738.967789024 Eh
Zero-point correction 0.143592 Eh
Thermal correction to Energy 0.156669 Eh
Thermal correction to Enthalpy 0.157613 Eh
Thermal correction to Gibbs Free Energy 0.103484 Eh
Sum of electronic and zero-point Energies -738.824197 Eh
Sum of electronic and thermal Energies -738.811120 Eh
Sum of electronic and thermal Enthalpies -738.810176 Eh
Sum of electronic and thermal Free Energies -738.864305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3426 -0.2500 1.4767 6.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1544 -90.3741 -83.1574 9.8299 -5.9341 -5.0654

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