GENERAL INFO

Title: 000152670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -704.335134430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4834 -3.3184 3.0256 5.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3444 -74.7243 -79.6151 -1.0288 2.2995 -1.4369

JOB |

Energies

Energy Value Units
SCF Done: -704.335131346 Eh
Zero-point correction 0.190668 Eh
Thermal correction to Energy 0.204235 Eh
Thermal correction to Enthalpy 0.205179 Eh
Thermal correction to Gibbs Free Energy 0.150087 Eh
Sum of electronic and zero-point Energies -704.144463 Eh
Sum of electronic and thermal Energies -704.130897 Eh
Sum of electronic and thermal Enthalpies -704.129953 Eh
Sum of electronic and thermal Free Energies -704.185044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2025 3.6394 2.8698 5.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3125 -74.6260 -80.0418 -1.0138 -2.1944 1.0225

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