GENERAL INFO

Title: 000256463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl2N5O2P
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: -2036.86946224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6464 2.5186 0.3235 3.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6355 -152.1729 -129.7565 5.4426 4.4153 18.4128

JOB |

Energies

Energy Value Units
SCF Done: -2036.86941693 Eh
Zero-point correction 0.264362 Eh
Thermal correction to Energy 0.286052 Eh
Thermal correction to Enthalpy 0.286996 Eh
Thermal correction to Gibbs Free Energy 0.209884 Eh
Sum of electronic and zero-point Energies -2036.605055 Eh
Sum of electronic and thermal Energies -2036.583365 Eh
Sum of electronic and thermal Enthalpies -2036.582421 Eh
Sum of electronic and thermal Free Energies -2036.659533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7938 1.9668 2.1595 3.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9314 -157.5931 -120.4781 5.8025 5.5425 -8.2003

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