GENERAL INFO

Title: 000100727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -741.163759480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9863 -0.1747 0.0001 1.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2684 -94.5540 -86.8978 2.8298 0.0034 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -741.163756914 Eh
Zero-point correction 0.174858 Eh
Thermal correction to Energy 0.188313 Eh
Thermal correction to Enthalpy 0.189258 Eh
Thermal correction to Gibbs Free Energy 0.133465 Eh
Sum of electronic and zero-point Energies -740.988899 Eh
Sum of electronic and thermal Energies -740.975444 Eh
Sum of electronic and thermal Enthalpies -740.974499 Eh
Sum of electronic and thermal Free Energies -741.030292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9836 0.2029 -0.0001 1.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4688 -94.6322 -86.8978 -2.2610 -0.0048 -0.0004

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