GENERAL INFO

Title: 000122422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91947
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: -704.366770855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6320 2.2761 2.0245 6.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6733 -80.6451 -82.0066 -0.8118 7.1367 2.7816

JOB |

Energies

Energy Value Units
SCF Done: -704.366731652 Eh
Zero-point correction 0.192727 Eh
Thermal correction to Energy 0.205958 Eh
Thermal correction to Enthalpy 0.206902 Eh
Thermal correction to Gibbs Free Energy 0.152004 Eh
Sum of electronic and zero-point Energies -704.174005 Eh
Sum of electronic and thermal Energies -704.160774 Eh
Sum of electronic and thermal Enthalpies -704.159830 Eh
Sum of electronic and thermal Free Energies -704.214728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8706 2.2966 1.1221 6.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2568 -79.0334 -83.7142 0.6955 6.9157 1.3407

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