GENERAL INFO

Title: 000085539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54179
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: -512.861509712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6421 2.3267 -3.5488 4.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6456 -50.2283 -55.0636 14.1201 -3.8008 -0.3911

JOB |

Energies

Energy Value Units
SCF Done: -512.861516315 Eh
Zero-point correction 0.141450 Eh
Thermal correction to Energy 0.152047 Eh
Thermal correction to Enthalpy 0.152991 Eh
Thermal correction to Gibbs Free Energy 0.103741 Eh
Sum of electronic and zero-point Energies -512.720067 Eh
Sum of electronic and thermal Energies -512.709470 Eh
Sum of electronic and thermal Enthalpies -512.708525 Eh
Sum of electronic and thermal Free Energies -512.757776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6801 -2.1684 3.6408 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0635 -51.0255 -55.0813 -14.1512 4.4485 -0.3351

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