GENERAL INFO

Title: 000069379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -511.583464940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4205 -2.6736 0.4449 6.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1468 -53.2274 -53.9835 -5.5489 0.8999 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -511.583469334 Eh
Zero-point correction 0.116896 Eh
Thermal correction to Energy 0.126061 Eh
Thermal correction to Enthalpy 0.127005 Eh
Thermal correction to Gibbs Free Energy 0.080988 Eh
Sum of electronic and zero-point Energies -511.466573 Eh
Sum of electronic and thermal Energies -511.457408 Eh
Sum of electronic and thermal Enthalpies -511.456464 Eh
Sum of electronic and thermal Free Energies -511.502482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4027 -2.7371 -0.2156 6.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8497 -53.3563 -54.0231 5.9042 0.4142 0.1705

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