GENERAL INFO

Title: 000134805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -628.247063860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3457 3.0790 0.0249 3.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9258 -76.4982 -68.2848 -5.6228 1.1981 -1.5724

JOB |

Energies

Energy Value Units
SCF Done: -628.247054384 Eh
Zero-point correction 0.182551 Eh
Thermal correction to Energy 0.193337 Eh
Thermal correction to Enthalpy 0.194281 Eh
Thermal correction to Gibbs Free Energy 0.145467 Eh
Sum of electronic and zero-point Energies -628.064504 Eh
Sum of electronic and thermal Energies -628.053717 Eh
Sum of electronic and thermal Enthalpies -628.052773 Eh
Sum of electronic and thermal Free Energies -628.101588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3038 2.9932 -0.7945 3.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7929 -76.9317 -68.1906 -5.0121 2.6095 0.9523

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