GENERAL INFO

Title: 000170934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105686
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: -591.125969251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7152 1.2242 -1.3463 2.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3102 -73.3286 -64.7513 -6.3588 0.7909 2.2195

JOB |

Energies

Energy Value Units
SCF Done: -591.125936897 Eh
Zero-point correction 0.182813 Eh
Thermal correction to Energy 0.194980 Eh
Thermal correction to Enthalpy 0.195924 Eh
Thermal correction to Gibbs Free Energy 0.142003 Eh
Sum of electronic and zero-point Energies -590.943124 Eh
Sum of electronic and thermal Energies -590.930957 Eh
Sum of electronic and thermal Enthalpies -590.930013 Eh
Sum of electronic and thermal Free Energies -590.983934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8490 -0.3014 -1.6563 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4011 -65.5632 -72.9283 -3.1603 4.7743 3.4622

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