GENERAL INFO

Title: 000274177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO4
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: -550.931102366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6288 2.3284 -0.5908 2.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5432 -58.1114 -61.4196 4.3086 -3.2015 0.8003

JOB |

Energies

Energy Value Units
SCF Done: -550.931100278 Eh
Zero-point correction 0.145814 Eh
Thermal correction to Energy 0.157282 Eh
Thermal correction to Enthalpy 0.158226 Eh
Thermal correction to Gibbs Free Energy 0.107508 Eh
Sum of electronic and zero-point Energies -550.785286 Eh
Sum of electronic and thermal Energies -550.773818 Eh
Sum of electronic and thermal Enthalpies -550.772874 Eh
Sum of electronic and thermal Free Energies -550.823593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6967 -2.2980 0.6320 2.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4186 -58.3311 -61.3544 -3.8266 3.2877 0.7121

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