GENERAL INFO

Title: 000076677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -551.840907835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5635 5.7488 -0.0043 5.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4486 -71.4881 -63.6112 -4.5537 0.0037 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -551.840907726 Eh
Zero-point correction 0.151947 Eh
Thermal correction to Energy 0.163436 Eh
Thermal correction to Enthalpy 0.164380 Eh
Thermal correction to Gibbs Free Energy 0.113055 Eh
Sum of electronic and zero-point Energies -551.688960 Eh
Sum of electronic and thermal Energies -551.677472 Eh
Sum of electronic and thermal Enthalpies -551.676528 Eh
Sum of electronic and thermal Free Energies -551.727852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5389 -5.7512 -0.0042 5.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4984 -72.2068 -63.6112 -4.9586 -0.0071 -0.0108

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