GENERAL INFO

Title: 000004049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 O 5
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: -706.919182579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2883 -3.4280 0.0343 4.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3617 -84.9096 -79.0856 -11.7848 6.7618 2.2392

JOB |

Energies

Energy Value Units
SCF Done: -706.919154363 Eh
Zero-point correction 0.251128 Eh
Thermal correction to Energy 0.267095 Eh
Thermal correction to Enthalpy 0.268039 Eh
Thermal correction to Gibbs Free Energy 0.207416 Eh
Sum of electronic and zero-point Energies -706.668026 Eh
Sum of electronic and thermal Energies -706.652059 Eh
Sum of electronic and thermal Enthalpies -706.651115 Eh
Sum of electronic and thermal Free Energies -706.711738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2353 -2.4265 2.4710 4.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0216 -79.9128 -84.6565 -3.0348 12.9992 3.2939

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