GENERAL INFO

Title: 000133360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -551.857046392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5096 4.1556 -0.0265 4.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6965 -67.5031 -67.8560 5.2011 -6.6798 -1.3731

JOB |

Energies

Energy Value Units
SCF Done: -551.857021515 Eh
Zero-point correction 0.152566 Eh
Thermal correction to Energy 0.163845 Eh
Thermal correction to Enthalpy 0.164789 Eh
Thermal correction to Gibbs Free Energy 0.112767 Eh
Sum of electronic and zero-point Energies -551.704456 Eh
Sum of electronic and thermal Energies -551.693177 Eh
Sum of electronic and thermal Enthalpies -551.692233 Eh
Sum of electronic and thermal Free Energies -551.744254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4556 4.0856 0.7935 4.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7696 -68.0222 -67.3935 -4.1818 -7.5128 1.3218

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