GENERAL INFO

Title: 000025005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -666.487413080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3034 -1.0509 0.1643 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3043 -76.0155 -73.5909 1.8901 5.1493 -4.7500

JOB |

Energies

Energy Value Units
SCF Done: -666.487423983 Eh
Zero-point correction 0.201111 Eh
Thermal correction to Energy 0.215489 Eh
Thermal correction to Enthalpy 0.216434 Eh
Thermal correction to Gibbs Free Energy 0.157084 Eh
Sum of electronic and zero-point Energies -666.286313 Eh
Sum of electronic and thermal Energies -666.271935 Eh
Sum of electronic and thermal Enthalpies -666.270990 Eh
Sum of electronic and thermal Free Energies -666.330340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3859 -0.5975 -0.4709 3.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9287 -80.0147 -69.3079 -4.0095 3.0292 0.5390

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