GENERAL INFO

Title: 000193022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114312
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: -551.840499409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4276 0.2441 4.1465 4.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0348 -62.8992 -60.9675 1.5965 1.8388 1.9809

JOB |

Energies

Energy Value Units
SCF Done: -551.840486413 Eh
Zero-point correction 0.150593 Eh
Thermal correction to Energy 0.162958 Eh
Thermal correction to Enthalpy 0.163902 Eh
Thermal correction to Gibbs Free Energy 0.110697 Eh
Sum of electronic and zero-point Energies -551.689893 Eh
Sum of electronic and thermal Energies -551.677528 Eh
Sum of electronic and thermal Enthalpies -551.676584 Eh
Sum of electronic and thermal Free Energies -551.729789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3362 -0.6793 4.1060 4.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2080 -62.1423 -61.9445 1.1035 -1.6136 -2.0803

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