GENERAL INFO

Title: 000147173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 3
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: -667.218171898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5575 2.4233 1.7470 4.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5975 -82.1230 -82.9360 -21.6086 1.5640 -0.0381

JOB |

Energies

Energy Value Units
SCF Done: -667.218148463 Eh
Zero-point correction 0.192070 Eh
Thermal correction to Energy 0.205376 Eh
Thermal correction to Enthalpy 0.206321 Eh
Thermal correction to Gibbs Free Energy 0.151042 Eh
Sum of electronic and zero-point Energies -667.026078 Eh
Sum of electronic and thermal Energies -667.012772 Eh
Sum of electronic and thermal Enthalpies -667.011828 Eh
Sum of electronic and thermal Free Energies -667.067107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5204 2.5186 1.6853 4.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2422 -82.9873 -84.0241 -21.0591 4.2079 1.1636

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