GENERAL INFO

Title: 000086083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -549.740545368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7564 3.8722 -3.6703 7.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5176 -63.3625 -57.1394 -4.9471 1.6387 0.7330

JOB |

Energies

Energy Value Units
SCF Done: -549.740529724 Eh
Zero-point correction 0.124284 Eh
Thermal correction to Energy 0.134036 Eh
Thermal correction to Enthalpy 0.134981 Eh
Thermal correction to Gibbs Free Energy 0.089186 Eh
Sum of electronic and zero-point Energies -549.616246 Eh
Sum of electronic and thermal Energies -549.606493 Eh
Sum of electronic and thermal Enthalpies -549.605549 Eh
Sum of electronic and thermal Free Energies -549.651343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8762 -3.8211 -3.5651 7.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9930 -64.0496 -57.0664 -4.5245 -1.2850 -0.7898

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