GENERAL INFO

Title: 000298525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO4
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: -703.028822227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2327 -2.5975 0.7831 7.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3265 -71.2676 -83.4551 5.5649 -0.0092 -0.1311

JOB |

Energies

Energy Value Units
SCF Done: -703.028797783 Eh
Zero-point correction 0.168074 Eh
Thermal correction to Energy 0.181133 Eh
Thermal correction to Enthalpy 0.182077 Eh
Thermal correction to Gibbs Free Energy 0.127825 Eh
Sum of electronic and zero-point Energies -702.860724 Eh
Sum of electronic and thermal Energies -702.847665 Eh
Sum of electronic and thermal Enthalpies -702.846721 Eh
Sum of electronic and thermal Free Energies -702.900972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6838 0.7773 -0.1598 7.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5135 -76.0027 -83.1097 -11.2623 -1.6924 1.9356

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