GENERAL INFO

Title: 000069123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42670
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: -703.062527969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8810 3.0099 1.1830 3.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6559 -83.4683 -88.9836 -4.4421 3.3457 3.3674

JOB |

Energies

Energy Value Units
SCF Done: -703.062479036 Eh
Zero-point correction 0.168435 Eh
Thermal correction to Energy 0.181667 Eh
Thermal correction to Enthalpy 0.182612 Eh
Thermal correction to Gibbs Free Energy 0.126127 Eh
Sum of electronic and zero-point Energies -702.894044 Eh
Sum of electronic and thermal Energies -702.880812 Eh
Sum of electronic and thermal Enthalpies -702.879867 Eh
Sum of electronic and thermal Free Energies -702.936352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2388 -1.9169 -2.3040 3.7411

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9152 -88.4174 -85.9900 1.6041 -1.2296 3.8253

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