GENERAL INFO

Title: 000182775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113759
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: -667.282825818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8691 1.8149 -2.6359 3.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8376 -87.0051 -77.7927 -15.6533 9.0548 0.8339

JOB |

Energies

Energy Value Units
SCF Done: -667.282844710 Eh
Zero-point correction 0.193839 Eh
Thermal correction to Energy 0.206729 Eh
Thermal correction to Enthalpy 0.207674 Eh
Thermal correction to Gibbs Free Energy 0.152512 Eh
Sum of electronic and zero-point Energies -667.089006 Eh
Sum of electronic and thermal Energies -667.076115 Eh
Sum of electronic and thermal Enthalpies -667.075171 Eh
Sum of electronic and thermal Free Energies -667.130332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6131 2.1387 2.4596 3.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1427 -84.4795 -77.3012 17.6996 7.5618 1.1783

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