GENERAL INFO

Title: 000099725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -591.150843696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8134 -4.0859 0.0536 4.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3865 -61.2511 -66.0511 -3.4212 -6.8340 2.1363

JOB |

Energies

Energy Value Units
SCF Done: -591.150863550 Eh
Zero-point correction 0.183227 Eh
Thermal correction to Energy 0.194925 Eh
Thermal correction to Enthalpy 0.195869 Eh
Thermal correction to Gibbs Free Energy 0.144105 Eh
Sum of electronic and zero-point Energies -590.967637 Eh
Sum of electronic and thermal Energies -590.955939 Eh
Sum of electronic and thermal Enthalpies -590.954995 Eh
Sum of electronic and thermal Free Energies -591.006759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6487 -4.1145 -0.0944 4.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2691 -62.2012 -65.7121 -3.9852 -6.8534 2.1403

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