GENERAL INFO

Title: 000027790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -512.638424276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0327 -1.5866 -5.4891 6.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3892 -56.2887 -59.4851 13.2808 -1.8729 -1.4342

JOB |

Energies

Energy Value Units
SCF Done: -512.638412890 Eh
Zero-point correction 0.125444 Eh
Thermal correction to Energy 0.135069 Eh
Thermal correction to Enthalpy 0.136013 Eh
Thermal correction to Gibbs Free Energy 0.089135 Eh
Sum of electronic and zero-point Energies -512.512969 Eh
Sum of electronic and thermal Energies -512.503344 Eh
Sum of electronic and thermal Enthalpies -512.502400 Eh
Sum of electronic and thermal Free Energies -512.549278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2187 4.1876 -3.7849 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0076 -58.2852 -58.3552 11.1118 8.6108 0.5857

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