GENERAL INFO

Title: 000001214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -588.975840493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9423 -0.3009 1.5734 1.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2638 -68.9353 -63.5026 3.1747 -5.2458 1.0755

JOB |

Energies

Energy Value Units
SCF Done: -588.975832183 Eh
Zero-point correction 0.152184 Eh
Thermal correction to Energy 0.163446 Eh
Thermal correction to Enthalpy 0.164390 Eh
Thermal correction to Gibbs Free Energy 0.113620 Eh
Sum of electronic and zero-point Energies -588.823648 Eh
Sum of electronic and thermal Energies -588.812386 Eh
Sum of electronic and thermal Enthalpies -588.811442 Eh
Sum of electronic and thermal Free Energies -588.862213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0841 0.5061 -1.4225 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4032 -69.2071 -64.1595 -3.6456 3.7870 0.6541

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