GENERAL INFO

Title: 000000796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -510.464984366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6013 0.8111 3.0295 4.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8872 -42.4020 -56.7635 5.0171 5.2877 -2.1766

JOB |

Energies

Energy Value Units
SCF Done: -510.464994983 Eh
Zero-point correction 0.094747 Eh
Thermal correction to Energy 0.103845 Eh
Thermal correction to Enthalpy 0.104789 Eh
Thermal correction to Gibbs Free Energy 0.058940 Eh
Sum of electronic and zero-point Energies -510.370248 Eh
Sum of electronic and thermal Energies -510.361150 Eh
Sum of electronic and thermal Enthalpies -510.360206 Eh
Sum of electronic and thermal Free Energies -510.406055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8919 -0.1092 -2.7653 4.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8903 -41.8086 -55.6948 -3.7070 -6.2888 0.8721

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