GENERAL INFO

Title: 000029330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 Cl 1 N 3 O 4 P 2 S 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: -3629.40474389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4434 -4.1773 -1.2290 5.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0015 -204.1861 -187.2046 -11.4167 -18.6154 -3.6821

JOB |

Energies

Energy Value Units
SCF Done: -3629.40462149 Eh
Zero-point correction 0.317111 Eh
Thermal correction to Energy 0.350248 Eh
Thermal correction to Enthalpy 0.351192 Eh
Thermal correction to Gibbs Free Energy 0.243444 Eh
Sum of electronic and zero-point Energies -3629.087510 Eh
Sum of electronic and thermal Energies -3629.054374 Eh
Sum of electronic and thermal Enthalpies -3629.053430 Eh
Sum of electronic and thermal Free Energies -3629.161177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2252 -4.3773 -1.1206 5.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7502 -201.5769 -184.6540 -13.5696 -17.9023 -0.1446

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