GENERAL INFO

Title: 000129682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67025
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: -551.854420815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7778 5.3516 0.3416 7.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9649 -55.7062 -63.2016 -14.6337 -3.2665 -0.4646

JOB |

Energies

Energy Value Units
SCF Done: -551.854415872 Eh
Zero-point correction 0.154044 Eh
Thermal correction to Energy 0.164856 Eh
Thermal correction to Enthalpy 0.165800 Eh
Thermal correction to Gibbs Free Energy 0.118008 Eh
Sum of electronic and zero-point Energies -551.700371 Eh
Sum of electronic and thermal Energies -551.689560 Eh
Sum of electronic and thermal Enthalpies -551.688616 Eh
Sum of electronic and thermal Free Energies -551.736407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9543 5.1983 -0.1272 7.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7783 -55.3588 -63.0264 -14.6074 -1.7657 -0.4860

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