GENERAL INFO

Title: 000106860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 4
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: -704.323756286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6081 0.4699 2.9327 3.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5485 -78.2185 -69.8608 14.2884 -7.0395 -3.3807

JOB |

Energies

Energy Value Units
SCF Done: -704.323756420 Eh
Zero-point correction 0.190451 Eh
Thermal correction to Energy 0.205040 Eh
Thermal correction to Enthalpy 0.205985 Eh
Thermal correction to Gibbs Free Energy 0.148396 Eh
Sum of electronic and zero-point Energies -704.133306 Eh
Sum of electronic and thermal Energies -704.118716 Eh
Sum of electronic and thermal Enthalpies -704.117772 Eh
Sum of electronic and thermal Free Energies -704.175360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6196 0.4578 -2.9244 3.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8509 -78.4950 -70.2894 -14.5096 -6.9752 3.3572

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