GENERAL INFO

Title: 000254955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO4
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: -704.303823623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8811 3.5211 0.9327 4.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8820 -89.4946 -86.0636 -13.1301 0.7306 -6.3878

JOB |

Energies

Energy Value Units
SCF Done: -704.303814820 Eh
Zero-point correction 0.187862 Eh
Thermal correction to Energy 0.203720 Eh
Thermal correction to Enthalpy 0.204665 Eh
Thermal correction to Gibbs Free Energy 0.141378 Eh
Sum of electronic and zero-point Energies -704.115953 Eh
Sum of electronic and thermal Energies -704.100094 Eh
Sum of electronic and thermal Enthalpies -704.099150 Eh
Sum of electronic and thermal Free Energies -704.162437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1634 -3.2511 0.9954 4.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2397 -87.8455 -86.8038 -15.6039 1.6989 5.8539

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