GENERAL INFO

Title: 000135939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 Cl 1 N 4 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: -1331.92473327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6774 2.5531 1.6237 4.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1520 -118.9022 -118.2758 10.9996 0.8112 3.7620

JOB |

Energies

Energy Value Units
SCF Done: -1331.92477533 Eh
Zero-point correction 0.274996 Eh
Thermal correction to Energy 0.295118 Eh
Thermal correction to Enthalpy 0.296062 Eh
Thermal correction to Gibbs Free Energy 0.221779 Eh
Sum of electronic and zero-point Energies -1331.649779 Eh
Sum of electronic and thermal Energies -1331.629657 Eh
Sum of electronic and thermal Enthalpies -1331.628713 Eh
Sum of electronic and thermal Free Energies -1331.702996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8360 2.2198 1.7425 4.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1187 -120.0178 -117.3129 11.9840 4.5540 2.8940

Report data Creative Commons License
This HTML file Creative Commons License