GENERAL INFO

Title: 000100928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81152
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: -704.366847032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5879 3.7480 2.7516 5.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3731 -81.4076 -85.3192 -1.9861 -13.1597 0.6282

JOB |

Energies

Energy Value Units
SCF Done: -704.366842930 Eh
Zero-point correction 0.192771 Eh
Thermal correction to Energy 0.205933 Eh
Thermal correction to Enthalpy 0.206877 Eh
Thermal correction to Gibbs Free Energy 0.152328 Eh
Sum of electronic and zero-point Energies -704.174072 Eh
Sum of electronic and thermal Energies -704.160910 Eh
Sum of electronic and thermal Enthalpies -704.159966 Eh
Sum of electronic and thermal Free Energies -704.214515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5967 -4.9620 -1.0700 5.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2934 -78.0653 -84.4830 -11.4924 7.1977 1.9170

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