GENERAL INFO

Title: 000101122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81006
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: -629.443209953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2671 -0.1350 0.3748 1.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7102 -64.6850 -78.0268 -6.6016 -10.0243 -5.0634

JOB |

Energies

Energy Value Units
SCF Done: -629.443202729 Eh
Zero-point correction 0.201875 Eh
Thermal correction to Energy 0.215974 Eh
Thermal correction to Enthalpy 0.216918 Eh
Thermal correction to Gibbs Free Energy 0.158130 Eh
Sum of electronic and zero-point Energies -629.241328 Eh
Sum of electronic and thermal Energies -629.227229 Eh
Sum of electronic and thermal Enthalpies -629.226284 Eh
Sum of electronic and thermal Free Energies -629.285072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2730 -0.1137 0.3619 1.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3741 -65.4208 -77.6134 -7.0862 -9.4376 -6.0446

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