GENERAL INFO

Title: 000147034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78306
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: -703.178238962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4565 -1.2291 1.4868 4.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7479 -67.0142 -89.5003 6.4006 3.1500 -4.8122

JOB |

Energies

Energy Value Units
SCF Done: -703.178242233 Eh
Zero-point correction 0.168924 Eh
Thermal correction to Energy 0.182415 Eh
Thermal correction to Enthalpy 0.183359 Eh
Thermal correction to Gibbs Free Energy 0.128687 Eh
Sum of electronic and zero-point Energies -703.009319 Eh
Sum of electronic and thermal Energies -702.995827 Eh
Sum of electronic and thermal Enthalpies -702.994883 Eh
Sum of electronic and thermal Free Energies -703.049555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4976 -1.3170 -1.2726 4.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3798 -66.6909 -89.5395 -6.1012 4.0982 3.2665

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