GENERAL INFO

Title: 000016806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -701.844457437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7692 -2.2963 -0.5484 6.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9554 -76.8424 -79.0884 -18.0480 -2.8188 2.8109

JOB |

Energies

Energy Value Units
SCF Done: -701.844456583 Eh
Zero-point correction 0.143349 Eh
Thermal correction to Energy 0.156719 Eh
Thermal correction to Enthalpy 0.157663 Eh
Thermal correction to Gibbs Free Energy 0.100636 Eh
Sum of electronic and zero-point Energies -701.701108 Eh
Sum of electronic and thermal Energies -701.687737 Eh
Sum of electronic and thermal Enthalpies -701.686793 Eh
Sum of electronic and thermal Free Energies -701.743820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7970 2.2609 0.3733 6.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3866 -77.0633 -79.4211 18.1561 2.0397 2.4490

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