GENERAL INFO

Title: 000248223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14Cl2N3OP
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: -1889.24341684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2183 -1.9412 -0.8203 3.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5859 -136.4445 -120.3300 2.0513 -0.3218 -20.8571

JOB |

Energies

Energy Value Units
SCF Done: -1889.24346192 Eh
Zero-point correction 0.236207 Eh
Thermal correction to Energy 0.254077 Eh
Thermal correction to Enthalpy 0.255022 Eh
Thermal correction to Gibbs Free Energy 0.187492 Eh
Sum of electronic and zero-point Energies -1889.007255 Eh
Sum of electronic and thermal Energies -1888.989385 Eh
Sum of electronic and thermal Enthalpies -1888.988440 Eh
Sum of electronic and thermal Free Energies -1889.055970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7723 1.1054 0.6750 3.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3925 -145.3262 -108.9495 6.2215 1.6161 -11.0495

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