GENERAL INFO

Title: 000221191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129846
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: -738.919261112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8614 -1.9508 0.7602 9.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2150 -91.9644 -82.4998 5.1558 -0.2858 -0.3749

JOB |

Energies

Energy Value Units
SCF Done: -738.919296921 Eh
Zero-point correction 0.143552 Eh
Thermal correction to Energy 0.156697 Eh
Thermal correction to Enthalpy 0.157641 Eh
Thermal correction to Gibbs Free Energy 0.103477 Eh
Sum of electronic and zero-point Energies -738.775745 Eh
Sum of electronic and thermal Energies -738.762600 Eh
Sum of electronic and thermal Enthalpies -738.761656 Eh
Sum of electronic and thermal Free Energies -738.815820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8740 2.0397 -0.0556 9.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9690 -91.4540 -82.7434 -5.5853 -2.2673 -1.2120

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