GENERAL INFO

Title: 000150991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99569
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: -589.894946016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8495 2.3639 -0.1996 3.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5381 -72.1634 -68.8328 -3.2315 3.9613 6.0131

JOB |

Energies

Energy Value Units
SCF Done: -589.894867237 Eh
Zero-point correction 0.159405 Eh
Thermal correction to Energy 0.170622 Eh
Thermal correction to Enthalpy 0.171566 Eh
Thermal correction to Gibbs Free Energy 0.121445 Eh
Sum of electronic and zero-point Energies -589.735462 Eh
Sum of electronic and thermal Energies -589.724245 Eh
Sum of electronic and thermal Enthalpies -589.723301 Eh
Sum of electronic and thermal Free Energies -589.773423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1728 -2.0335 0.4377 3.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3379 -75.8465 -66.2249 -4.0103 -2.5464 -4.5596

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