GENERAL INFO

Title: 000095797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -589.936573375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4355 2.8986 -0.1767 3.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5023 -68.2529 -73.8179 7.2714 -0.8730 -0.1886

JOB |

Energies

Energy Value Units
SCF Done: -589.936567925 Eh
Zero-point correction 0.159401 Eh
Thermal correction to Energy 0.171071 Eh
Thermal correction to Enthalpy 0.172016 Eh
Thermal correction to Gibbs Free Energy 0.120497 Eh
Sum of electronic and zero-point Energies -589.777167 Eh
Sum of electronic and thermal Energies -589.765497 Eh
Sum of electronic and thermal Enthalpies -589.764552 Eh
Sum of electronic and thermal Free Energies -589.816071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4161 -2.9201 0.0116 3.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9979 -68.4820 -73.8226 -6.9570 0.0398 0.0536

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