GENERAL INFO

Title: 000069261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42455
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: -703.074926677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3326 4.3303 -0.0006 6.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3036 -82.1595 -80.4274 5.7976 -0.0008 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -703.074927913 Eh
Zero-point correction 0.168875 Eh
Thermal correction to Energy 0.182002 Eh
Thermal correction to Enthalpy 0.182947 Eh
Thermal correction to Gibbs Free Energy 0.126126 Eh
Sum of electronic and zero-point Energies -702.906053 Eh
Sum of electronic and thermal Energies -702.892925 Eh
Sum of electronic and thermal Enthalpies -702.891981 Eh
Sum of electronic and thermal Free Energies -702.948802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3564 4.3008 0.0006 6.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5678 -82.0025 -80.4274 -6.2148 -0.0010 -0.0007

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