GENERAL INFO

Title: 000161950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101435
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: -589.959887300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9208 -0.9143 -0.0132 1.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8865 -64.7424 -73.4737 21.8272 0.0290 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -589.959902200 Eh
Zero-point correction 0.159145 Eh
Thermal correction to Energy 0.170074 Eh
Thermal correction to Enthalpy 0.171018 Eh
Thermal correction to Gibbs Free Energy 0.122473 Eh
Sum of electronic and zero-point Energies -589.800757 Eh
Sum of electronic and thermal Energies -589.789828 Eh
Sum of electronic and thermal Enthalpies -589.788884 Eh
Sum of electronic and thermal Free Energies -589.837430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8942 -0.9405 0.0132 1.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5863 -66.0086 -73.4739 -21.6616 0.0277 0.0119

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