GENERAL INFO

Title: 000130250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66723
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: -667.220463216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3013 0.4911 2.5754 7.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5879 -81.8932 -80.7318 14.5816 -16.7292 0.9227

JOB |

Energies

Energy Value Units
SCF Done: -667.220449256 Eh
Zero-point correction 0.192528 Eh
Thermal correction to Energy 0.206502 Eh
Thermal correction to Enthalpy 0.207446 Eh
Thermal correction to Gibbs Free Energy 0.149451 Eh
Sum of electronic and zero-point Energies -667.027922 Eh
Sum of electronic and thermal Energies -667.013947 Eh
Sum of electronic and thermal Enthalpies -667.013003 Eh
Sum of electronic and thermal Free Energies -667.070998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3910 -0.1688 -2.3503 7.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3365 -81.3995 -81.8144 -15.6142 16.0417 0.8983

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