GENERAL INFO

Title: 000020515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 1 N 4 O 1
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: -1026.82407942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8034 -2.2053 0.2273 7.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7922 -78.7493 -83.3130 3.4982 0.1773 -0.4931

JOB |

Energies

Energy Value Units
SCF Done: -1026.82402158 Eh
Zero-point correction 0.184571 Eh
Thermal correction to Energy 0.198297 Eh
Thermal correction to Enthalpy 0.199241 Eh
Thermal correction to Gibbs Free Energy 0.143211 Eh
Sum of electronic and zero-point Energies -1026.639450 Eh
Sum of electronic and thermal Energies -1026.625725 Eh
Sum of electronic and thermal Enthalpies -1026.624780 Eh
Sum of electronic and thermal Free Energies -1026.680810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1022 0.8498 -0.2399 7.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3803 -77.5759 -83.3215 -0.3300 -0.4157 -0.3414

Report data Creative Commons License
This HTML file Creative Commons License