GENERAL INFO

Title: 000092143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60200
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: -589.943560273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8684 1.0177 1.8481 2.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3357 -64.2585 -69.1460 -1.2602 5.8137 3.5307

JOB |

Energies

Energy Value Units
SCF Done: -589.943578383 Eh
Zero-point correction 0.159796 Eh
Thermal correction to Energy 0.171293 Eh
Thermal correction to Enthalpy 0.172237 Eh
Thermal correction to Gibbs Free Energy 0.121494 Eh
Sum of electronic and zero-point Energies -589.783783 Eh
Sum of electronic and thermal Energies -589.772285 Eh
Sum of electronic and thermal Enthalpies -589.771341 Eh
Sum of electronic and thermal Free Energies -589.822085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8479 1.9862 0.7630 2.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4098 -62.8002 -70.5111 2.7671 5.2697 -1.7828

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