GENERAL INFO

Title: 000146340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 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: -608.304297346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0879 -4.9498 0.6383 4.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6170 -76.4230 -74.0082 6.6852 -1.1441 -2.8420

JOB |

Energies

Energy Value Units
SCF Done: -608.304313316 Eh
Zero-point correction 0.192346 Eh
Thermal correction to Energy 0.204960 Eh
Thermal correction to Enthalpy 0.205904 Eh
Thermal correction to Gibbs Free Energy 0.151811 Eh
Sum of electronic and zero-point Energies -608.111967 Eh
Sum of electronic and thermal Energies -608.099354 Eh
Sum of electronic and thermal Enthalpies -608.098409 Eh
Sum of electronic and thermal Free Energies -608.152502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 -4.7115 -1.6173 4.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6091 -79.0045 -73.3796 -4.8971 -2.3681 1.2869

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