GENERAL INFO

Title: 000141894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -570.331838794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6531 2.6749 -3.6035 4.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7947 -63.6691 -66.4316 -4.9778 -2.8309 -0.3936

JOB |

Energies

Energy Value Units
SCF Done: -570.331840934 Eh
Zero-point correction 0.186698 Eh
Thermal correction to Energy 0.199762 Eh
Thermal correction to Enthalpy 0.200707 Eh
Thermal correction to Gibbs Free Energy 0.145474 Eh
Sum of electronic and zero-point Energies -570.145143 Eh
Sum of electronic and thermal Energies -570.132078 Eh
Sum of electronic and thermal Enthalpies -570.131134 Eh
Sum of electronic and thermal Free Energies -570.186367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5518 -3.2987 3.0632 4.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8103 -63.9953 -66.7485 4.5403 3.5667 0.4577

Report data Creative Commons License
This HTML file Creative Commons License