GENERAL INFO

Title: 000012717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -472.377033141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0223 2.4330 2.5804 4.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4339 -52.6185 -40.0621 -1.1651 2.7950 -0.7323

JOB |

Energies

Energy Value Units
SCF Done: -472.377039461 Eh
Zero-point correction 0.089172 Eh
Thermal correction to Energy 0.097455 Eh
Thermal correction to Enthalpy 0.098399 Eh
Thermal correction to Gibbs Free Energy 0.055424 Eh
Sum of electronic and zero-point Energies -472.287868 Eh
Sum of electronic and thermal Energies -472.279584 Eh
Sum of electronic and thermal Enthalpies -472.278640 Eh
Sum of electronic and thermal Free Energies -472.321615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5239 3.1503 -0.6110 4.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8711 -49.7409 -43.8089 -1.3001 4.1283 -5.2029

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