GENERAL INFO

Title: 000014241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -629.441083771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5374 -0.1490 0.2593 1.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1958 -67.8835 -71.2075 4.0227 -0.1151 -3.1692

JOB |

Energies

Energy Value Units
SCF Done: -629.441056603 Eh
Zero-point correction 0.201946 Eh
Thermal correction to Energy 0.216168 Eh
Thermal correction to Enthalpy 0.217112 Eh
Thermal correction to Gibbs Free Energy 0.158560 Eh
Sum of electronic and zero-point Energies -629.239111 Eh
Sum of electronic and thermal Energies -629.224888 Eh
Sum of electronic and thermal Enthalpies -629.223944 Eh
Sum of electronic and thermal Free Energies -629.282496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5193 0.0406 0.3781 1.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8270 -71.4668 -67.9576 3.4609 1.9409 2.8996

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