GENERAL INFO

Title: 000181249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -627.032508636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0128 6.2186 -0.6223 6.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2151 -70.5537 -73.6678 14.3321 7.3107 -2.4513

JOB |

Energies

Energy Value Units
SCF Done: -627.032451162 Eh
Zero-point correction 0.158575 Eh
Thermal correction to Energy 0.170606 Eh
Thermal correction to Enthalpy 0.171550 Eh
Thermal correction to Gibbs Free Energy 0.118877 Eh
Sum of electronic and zero-point Energies -626.873876 Eh
Sum of electronic and thermal Energies -626.861845 Eh
Sum of electronic and thermal Enthalpies -626.860901 Eh
Sum of electronic and thermal Free Energies -626.913574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4682 5.7129 -2.6887 6.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8189 -76.2095 -71.8630 16.4016 2.3652 -1.0409

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