GENERAL INFO

Title: 000051371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32334
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: -512.595598952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1515 6.5068 0.8332 8.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9607 -63.2426 -57.5005 -4.5795 -0.3758 -0.8882

JOB |

Energies

Energy Value Units
SCF Done: -512.595581705 Eh
Zero-point correction 0.123170 Eh
Thermal correction to Energy 0.134089 Eh
Thermal correction to Enthalpy 0.135033 Eh
Thermal correction to Gibbs Free Energy 0.085398 Eh
Sum of electronic and zero-point Energies -512.472412 Eh
Sum of electronic and thermal Energies -512.461493 Eh
Sum of electronic and thermal Enthalpies -512.460549 Eh
Sum of electronic and thermal Free Energies -512.510184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0402 -6.6457 0.0184 8.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9044 -64.9601 -57.3788 5.6545 0.0719 -0.0207

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