GENERAL INFO

Title: 000006480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3610
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: -512.765038193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6394 4.0443 0.4892 4.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2024 -56.0237 -50.8658 6.1686 3.2114 0.4058

JOB |

Energies

Energy Value Units
SCF Done: -512.765024663 Eh
Zero-point correction 0.139592 Eh
Thermal correction to Energy 0.149809 Eh
Thermal correction to Enthalpy 0.150753 Eh
Thermal correction to Gibbs Free Energy 0.104264 Eh
Sum of electronic and zero-point Energies -512.625433 Eh
Sum of electronic and thermal Energies -512.615216 Eh
Sum of electronic and thermal Enthalpies -512.614271 Eh
Sum of electronic and thermal Free Energies -512.660761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7895 -4.0426 0.1977 4.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5216 -57.1727 -52.1527 6.6233 -4.5847 0.5475

Report data Creative Commons License
This HTML file Creative Commons License