GENERAL INFO

Title: 000068098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -665.127505790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9152 1.3507 -0.6681 1.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1830 -76.3679 -77.7716 -4.8931 6.4445 0.2358

JOB |

Energies

Energy Value Units
SCF Done: -665.127522595 Eh
Zero-point correction 0.163000 Eh
Thermal correction to Energy 0.176148 Eh
Thermal correction to Enthalpy 0.177092 Eh
Thermal correction to Gibbs Free Energy 0.121028 Eh
Sum of electronic and zero-point Energies -664.964523 Eh
Sum of electronic and thermal Energies -664.951375 Eh
Sum of electronic and thermal Enthalpies -664.950431 Eh
Sum of electronic and thermal Free Energies -665.006494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8397 1.1942 0.9886 1.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8161 -76.0500 -77.8229 2.7218 7.2662 0.4995

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