GENERAL INFO

Title: 000200785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 1 N 5 O 2 P 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: -1574.99592508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7251 0.3161 -0.2039 4.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6749 -111.8015 -109.8656 10.4350 -8.2682 2.5511

JOB |

Energies

Energy Value Units
SCF Done: -1574.99591324 Eh
Zero-point correction 0.225592 Eh
Thermal correction to Energy 0.244920 Eh
Thermal correction to Enthalpy 0.245864 Eh
Thermal correction to Gibbs Free Energy 0.174609 Eh
Sum of electronic and zero-point Energies -1574.770322 Eh
Sum of electronic and thermal Energies -1574.750993 Eh
Sum of electronic and thermal Enthalpies -1574.750049 Eh
Sum of electronic and thermal Free Energies -1574.821304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7055 0.0374 0.5630 4.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5363 -115.4481 -109.0998 -15.6997 5.3986 2.9518

Report data Creative Commons License
This HTML file Creative Commons License