GENERAL INFO

Title: 000070492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47037
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: -512.581764630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3446 -5.3286 0.0006 5.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9609 -63.3151 -57.3798 0.2589 0.0006 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -512.581765886 Eh
Zero-point correction 0.123788 Eh
Thermal correction to Energy 0.133166 Eh
Thermal correction to Enthalpy 0.134111 Eh
Thermal correction to Gibbs Free Energy 0.088434 Eh
Sum of electronic and zero-point Energies -512.457978 Eh
Sum of electronic and thermal Energies -512.448599 Eh
Sum of electronic and thermal Enthalpies -512.447655 Eh
Sum of electronic and thermal Free Energies -512.493332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3048 -5.3310 -0.0005 5.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9996 -63.7892 -57.3799 -0.4995 -0.0021 -0.0056

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