GENERAL INFO

Title: 000097978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -550.842077990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3346 2.4312 0.8248 4.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1037 -57.2578 -63.7558 -3.0944 -5.9000 2.3438

JOB |

Energies

Energy Value Units
SCF Done: -550.842040790 Eh
Zero-point correction 0.144498 Eh
Thermal correction to Energy 0.155933 Eh
Thermal correction to Enthalpy 0.156877 Eh
Thermal correction to Gibbs Free Energy 0.105190 Eh
Sum of electronic and zero-point Energies -550.697543 Eh
Sum of electronic and thermal Energies -550.686108 Eh
Sum of electronic and thermal Enthalpies -550.685163 Eh
Sum of electronic and thermal Free Energies -550.736851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8668 1.7930 -2.5061 4.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3016 -62.6711 -60.7681 -6.9402 1.6298 -2.3239

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