GENERAL INFO

Title: 000081816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -703.071793939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3489 5.3945 0.0010 6.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3877 -85.0710 -80.2984 5.8494 0.0076 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -703.071788059 Eh
Zero-point correction 0.168259 Eh
Thermal correction to Energy 0.180718 Eh
Thermal correction to Enthalpy 0.181662 Eh
Thermal correction to Gibbs Free Energy 0.128858 Eh
Sum of electronic and zero-point Energies -702.903529 Eh
Sum of electronic and thermal Energies -702.891070 Eh
Sum of electronic and thermal Enthalpies -702.890126 Eh
Sum of electronic and thermal Free Energies -702.942930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2606 5.4483 -0.0003 6.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5117 -85.1895 -80.2985 -5.9285 0.0090 0.0006

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