GENERAL INFO

Title: 000193577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115922
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: -512.855970458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4206 -0.6652 0.3309 0.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9083 -57.2615 -56.6633 6.3155 -0.7336 -8.9046

JOB |

Energies

Energy Value Units
SCF Done: -512.855996524 Eh
Zero-point correction 0.141224 Eh
Thermal correction to Energy 0.151408 Eh
Thermal correction to Enthalpy 0.152352 Eh
Thermal correction to Gibbs Free Energy 0.105835 Eh
Sum of electronic and zero-point Energies -512.714773 Eh
Sum of electronic and thermal Energies -512.704589 Eh
Sum of electronic and thermal Enthalpies -512.703645 Eh
Sum of electronic and thermal Free Energies -512.750161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4748 0.6383 -0.3103 0.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5042 -58.3281 -55.8777 -7.0061 0.3189 -8.1582

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