GENERAL INFO

Title: 000188321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 4 O 7 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: -1933.59870225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9092 -7.7957 -0.1520 8.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6146 -145.4435 -149.1977 -9.5472 1.5063 12.9758

JOB |

Energies

Energy Value Units
SCF Done: -1933.59864863 Eh
Zero-point correction 0.239188 Eh
Thermal correction to Energy 0.261037 Eh
Thermal correction to Enthalpy 0.261981 Eh
Thermal correction to Gibbs Free Energy 0.187281 Eh
Sum of electronic and zero-point Energies -1933.359461 Eh
Sum of electronic and thermal Energies -1933.337612 Eh
Sum of electronic and thermal Enthalpies -1933.336668 Eh
Sum of electronic and thermal Free Energies -1933.411368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0752 -8.1825 -2.1949 8.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9006 -169.2567 -142.5933 -18.7472 -7.5591 9.1178

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