GENERAL INFO

Title: 000010359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7658
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: -589.931046649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6764 -4.5415 -0.0013 5.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1348 -69.6072 -70.4109 9.8770 -0.0006 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -589.931045214 Eh
Zero-point correction 0.159276 Eh
Thermal correction to Energy 0.171114 Eh
Thermal correction to Enthalpy 0.172059 Eh
Thermal correction to Gibbs Free Energy 0.121091 Eh
Sum of electronic and zero-point Energies -589.771769 Eh
Sum of electronic and thermal Energies -589.759931 Eh
Sum of electronic and thermal Enthalpies -589.758987 Eh
Sum of electronic and thermal Free Energies -589.809954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6989 -4.5232 0.0001 5.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8796 -69.7360 -70.4109 9.9430 -0.0029 0.0010

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