GENERAL INFO

Title: 000046625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30994
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: -703.151091193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4464 2.8711 1.0805 6.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0078 -79.0949 -83.0538 -12.7449 2.4950 0.6106

JOB |

Energies

Energy Value Units
SCF Done: -703.151077259 Eh
Zero-point correction 0.169860 Eh
Thermal correction to Energy 0.182629 Eh
Thermal correction to Enthalpy 0.183573 Eh
Thermal correction to Gibbs Free Energy 0.129259 Eh
Sum of electronic and zero-point Energies -702.981217 Eh
Sum of electronic and thermal Energies -702.968448 Eh
Sum of electronic and thermal Enthalpies -702.967504 Eh
Sum of electronic and thermal Free Energies -703.021818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1384 -3.4146 -1.0036 6.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8445 -81.4576 -83.2231 11.9932 -1.6294 1.1112

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