GENERAL INFO

Title: 000077787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53595
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: -589.974022890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4156 3.2690 0.1214 4.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3794 -71.5801 -73.5654 1.8387 -0.5350 -0.1626

JOB |

Energies

Energy Value Units
SCF Done: -589.974021126 Eh
Zero-point correction 0.160561 Eh
Thermal correction to Energy 0.171845 Eh
Thermal correction to Enthalpy 0.172789 Eh
Thermal correction to Gibbs Free Energy 0.123643 Eh
Sum of electronic and zero-point Energies -589.813460 Eh
Sum of electronic and thermal Energies -589.802176 Eh
Sum of electronic and thermal Enthalpies -589.801232 Eh
Sum of electronic and thermal Free Energies -589.850378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3793 -3.2977 0.0060 4.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0126 -71.6925 -73.5669 -1.2819 0.0162 -0.0024

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