GENERAL INFO

Title: 000155200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -760.477532240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9266 5.7916 -1.8833 6.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4568 -82.8795 -94.4501 -5.8327 2.1240 2.6350

JOB |

Energies

Energy Value Units
SCF Done: -760.477553271 Eh
Zero-point correction 0.212347 Eh
Thermal correction to Energy 0.228105 Eh
Thermal correction to Enthalpy 0.229049 Eh
Thermal correction to Gibbs Free Energy 0.168961 Eh
Sum of electronic and zero-point Energies -760.265206 Eh
Sum of electronic and thermal Energies -760.249448 Eh
Sum of electronic and thermal Enthalpies -760.248504 Eh
Sum of electronic and thermal Free Energies -760.308592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7718 5.9676 1.5359 6.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2827 -84.5613 -94.1116 5.5569 1.4875 -3.4296

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