GENERAL INFO

Title: 000086574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -512.889148251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4933 1.9519 -1.1675 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1808 -50.9924 -52.8737 -9.1694 -7.8678 -0.1691

JOB |

Energies

Energy Value Units
SCF Done: -512.889173245 Eh
Zero-point correction 0.141384 Eh
Thermal correction to Energy 0.151443 Eh
Thermal correction to Enthalpy 0.152387 Eh
Thermal correction to Gibbs Free Energy 0.106150 Eh
Sum of electronic and zero-point Energies -512.747789 Eh
Sum of electronic and thermal Energies -512.737730 Eh
Sum of electronic and thermal Enthalpies -512.736786 Eh
Sum of electronic and thermal Free Energies -512.783023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3879 -2.1911 -0.9419 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0871 -50.6754 -53.6801 -7.9563 9.0086 -0.0453

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