GENERAL INFO

Title: 000179348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -699.636314505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8163 3.5733 0.0104 3.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3145 -70.7181 -73.7194 10.4076 -0.2457 0.0386

JOB |

Energies

Energy Value Units
SCF Done: -699.636316185 Eh
Zero-point correction 0.115701 Eh
Thermal correction to Energy 0.126941 Eh
Thermal correction to Enthalpy 0.127885 Eh
Thermal correction to Gibbs Free Energy 0.077277 Eh
Sum of electronic and zero-point Energies -699.520615 Eh
Sum of electronic and thermal Energies -699.509375 Eh
Sum of electronic and thermal Enthalpies -699.508431 Eh
Sum of electronic and thermal Free Energies -699.559040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9515 3.5398 0.0004 3.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2937 -70.1468 -73.7151 9.9087 -0.0077 0.0097

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