GENERAL INFO

Title: 000298518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO4
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: -701.826219080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3449 -1.8544 -0.4021 4.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7385 -69.5229 -81.1787 2.5880 1.8205 0.6659

JOB |

Energies

Energy Value Units
SCF Done: -701.826210883 Eh
Zero-point correction 0.146877 Eh
Thermal correction to Energy 0.158702 Eh
Thermal correction to Enthalpy 0.159647 Eh
Thermal correction to Gibbs Free Energy 0.108024 Eh
Sum of electronic and zero-point Energies -701.679334 Eh
Sum of electronic and thermal Energies -701.667509 Eh
Sum of electronic and thermal Enthalpies -701.666564 Eh
Sum of electronic and thermal Free Energies -701.718187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4922 -1.5155 0.0058 4.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0549 -68.8572 -81.0744 0.2456 0.0109 0.0100

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