GENERAL INFO

Title: 000135275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69050
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: -511.640319280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7120 -2.6396 2.8786 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8753 -59.2964 -46.4827 -0.3575 -2.6460 0.5536

JOB |

Energies

Energy Value Units
SCF Done: -511.640324715 Eh
Zero-point correction 0.116440 Eh
Thermal correction to Energy 0.126429 Eh
Thermal correction to Enthalpy 0.127374 Eh
Thermal correction to Gibbs Free Energy 0.080245 Eh
Sum of electronic and zero-point Energies -511.523884 Eh
Sum of electronic and thermal Energies -511.513895 Eh
Sum of electronic and thermal Enthalpies -511.512951 Eh
Sum of electronic and thermal Free Energies -511.560080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0259 -3.7649 -0.7307 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6210 -55.9620 -50.5060 -1.3260 -2.8531 5.7824

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