GENERAL INFO

Title: 000016096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10963
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: -663.821626617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0203 1.1179 -0.4786 3.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2029 -66.6650 -75.4411 10.6498 5.6321 0.0995

JOB |

Energies

Energy Value Units
SCF Done: -663.821629439 Eh
Zero-point correction 0.140821 Eh
Thermal correction to Energy 0.151441 Eh
Thermal correction to Enthalpy 0.152385 Eh
Thermal correction to Gibbs Free Energy 0.103833 Eh
Sum of electronic and zero-point Energies -663.680809 Eh
Sum of electronic and thermal Energies -663.670189 Eh
Sum of electronic and thermal Enthalpies -663.669245 Eh
Sum of electronic and thermal Free Energies -663.717796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0488 0.9820 -0.5847 3.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8299 -66.1928 -75.4676 10.6379 4.2840 -0.8787

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