GENERAL INFO

Title: 000066833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -663.940530637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.3739 -0.0014 1.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1146 -49.6221 -77.1401 0.0013 0.0080 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -663.940530633 Eh
Zero-point correction 0.142352 Eh
Thermal correction to Energy 0.154152 Eh
Thermal correction to Enthalpy 0.155096 Eh
Thermal correction to Gibbs Free Energy 0.104103 Eh
Sum of electronic and zero-point Energies -663.798179 Eh
Sum of electronic and thermal Energies -663.786379 Eh
Sum of electronic and thermal Enthalpies -663.785435 Eh
Sum of electronic and thermal Free Energies -663.836428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.3739 0.0014 1.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1146 -49.5491 -77.1401 0.0001 0.0080 0.0065

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