GENERAL INFO

Title: 000044778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28566
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: -591.122411229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5051 -3.9794 -2.2828 4.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3222 -73.2104 -73.0255 -0.0653 4.2979 -0.5256

JOB |

Energies

Energy Value Units
SCF Done: -591.122437157 Eh
Zero-point correction 0.182176 Eh
Thermal correction to Energy 0.194230 Eh
Thermal correction to Enthalpy 0.195175 Eh
Thermal correction to Gibbs Free Energy 0.142563 Eh
Sum of electronic and zero-point Energies -590.940261 Eh
Sum of electronic and thermal Energies -590.928207 Eh
Sum of electronic and thermal Enthalpies -590.927263 Eh
Sum of electronic and thermal Free Energies -590.979874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6475 -4.5677 -0.1338 4.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9009 -72.6925 -72.1429 -1.2325 4.2857 -0.1678

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