GENERAL INFO

Title: 000089300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -473.489463090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3427 2.3734 -0.8418 2.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0521 -44.6548 -48.6316 2.7402 -2.0723 -0.6534

JOB |

Energies

Energy Value Units
SCF Done: -473.489478461 Eh
Zero-point correction 0.110993 Eh
Thermal correction to Energy 0.120020 Eh
Thermal correction to Enthalpy 0.120965 Eh
Thermal correction to Gibbs Free Energy 0.076660 Eh
Sum of electronic and zero-point Energies -473.378486 Eh
Sum of electronic and thermal Energies -473.369458 Eh
Sum of electronic and thermal Enthalpies -473.368514 Eh
Sum of electronic and thermal Free Energies -473.412819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6874 2.1857 -0.7209 2.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9427 -45.3840 -48.9457 4.1294 -2.5122 -0.1164

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