GENERAL INFO

Title: 000116682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -702.190446028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 -0.4511 -5.0426 5.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5472 -68.1868 -78.5017 -5.5227 4.4064 0.8944

JOB |

Energies

Energy Value Units
SCF Done: -702.190449631 Eh
Zero-point correction 0.160353 Eh
Thermal correction to Energy 0.174161 Eh
Thermal correction to Enthalpy 0.175105 Eh
Thermal correction to Gibbs Free Energy 0.117000 Eh
Sum of electronic and zero-point Energies -702.030097 Eh
Sum of electronic and thermal Energies -702.016288 Eh
Sum of electronic and thermal Enthalpies -702.015344 Eh
Sum of electronic and thermal Free Energies -702.073450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3090 -0.1006 -5.0533 5.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5025 -68.0513 -78.8658 -5.6799 4.0572 1.6109

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