GENERAL INFO

Title: 000203464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 4
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: -704.364793148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7992 -2.4343 1.3087 4.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8681 -83.7718 -85.1227 -17.3378 -4.3523 -1.2955

JOB |

Energies

Energy Value Units
SCF Done: -704.364793628 Eh
Zero-point correction 0.193034 Eh
Thermal correction to Energy 0.206513 Eh
Thermal correction to Enthalpy 0.207458 Eh
Thermal correction to Gibbs Free Energy 0.152014 Eh
Sum of electronic and zero-point Energies -704.171759 Eh
Sum of electronic and thermal Energies -704.158280 Eh
Sum of electronic and thermal Enthalpies -704.157336 Eh
Sum of electronic and thermal Free Energies -704.212780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9051 -2.4929 -0.7778 4.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5328 -84.8328 -85.4040 15.3515 -7.2167 1.5060

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