GENERAL INFO

Title: 000085526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54189
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: -703.081221150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1094 0.0420 0.3301 5.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4404 -75.2923 -85.4741 -0.3345 -11.1527 -0.2982

JOB |

Energies

Energy Value Units
SCF Done: -703.081221571 Eh
Zero-point correction 0.169262 Eh
Thermal correction to Energy 0.182193 Eh
Thermal correction to Enthalpy 0.183137 Eh
Thermal correction to Gibbs Free Energy 0.126082 Eh
Sum of electronic and zero-point Energies -702.911960 Eh
Sum of electronic and thermal Energies -702.899029 Eh
Sum of electronic and thermal Enthalpies -702.898084 Eh
Sum of electronic and thermal Free Energies -702.955140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1085 -0.0347 0.3450 5.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4564 -75.2898 -85.4396 -0.2717 10.8749 0.2473

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