GENERAL INFO

Title: 000039211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -624.540840519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6947 3.4758 0.0586 6.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6942 -77.6861 -68.1479 12.3745 2.0603 2.1766

JOB |

Energies

Energy Value Units
SCF Done: -624.540849607 Eh
Zero-point correction 0.112000 Eh
Thermal correction to Energy 0.122341 Eh
Thermal correction to Enthalpy 0.123285 Eh
Thermal correction to Gibbs Free Energy 0.075233 Eh
Sum of electronic and zero-point Energies -624.428849 Eh
Sum of electronic and thermal Energies -624.418509 Eh
Sum of electronic and thermal Enthalpies -624.417565 Eh
Sum of electronic and thermal Free Energies -624.465617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0847 -4.2982 -0.4325 6.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2366 -73.2513 -68.6010 13.6032 -1.3163 -2.4133

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