GENERAL INFO

Title: 000006057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -629.194672087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 0.2662 0.5643 0.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8640 -62.1280 -78.7063 -12.5723 2.2095 0.3770

JOB |

Energies

Energy Value Units
SCF Done: -629.194697216 Eh
Zero-point correction 0.187669 Eh
Thermal correction to Energy 0.200692 Eh
Thermal correction to Enthalpy 0.201637 Eh
Thermal correction to Gibbs Free Energy 0.145846 Eh
Sum of electronic and zero-point Energies -629.007028 Eh
Sum of electronic and thermal Energies -628.994005 Eh
Sum of electronic and thermal Enthalpies -628.993061 Eh
Sum of electronic and thermal Free Energies -629.048851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2260 -0.3046 -0.5529 0.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6529 -64.2600 -78.7489 13.8347 -2.6544 0.1709

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