GENERAL INFO

Title: 000102672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -664.157541868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3154 3.5699 2.1404 4.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0136 -73.0092 -74.0347 -3.4907 2.3913 -11.5782

JOB |

Energies

Energy Value Units
SCF Done: -664.157536847 Eh
Zero-point correction 0.155961 Eh
Thermal correction to Energy 0.168788 Eh
Thermal correction to Enthalpy 0.169732 Eh
Thermal correction to Gibbs Free Energy 0.113703 Eh
Sum of electronic and zero-point Energies -664.001575 Eh
Sum of electronic and thermal Energies -663.988749 Eh
Sum of electronic and thermal Enthalpies -663.987805 Eh
Sum of electronic and thermal Free Energies -664.043833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0394 -3.4566 2.3399 4.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9528 -72.1363 -75.1127 -2.9511 -3.0767 11.5468

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