GENERAL INFO

Title: 000080049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 5 O 3 P 1 S 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: -3650.94596465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2879 -3.9508 -0.7425 4.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4174 -174.5065 -161.8472 12.7539 8.4404 -9.0304

JOB |

Energies

Energy Value Units
SCF Done: -3650.94584252 Eh
Zero-point correction 0.184482 Eh
Thermal correction to Energy 0.209187 Eh
Thermal correction to Enthalpy 0.210131 Eh
Thermal correction to Gibbs Free Energy 0.124650 Eh
Sum of electronic and zero-point Energies -3650.761360 Eh
Sum of electronic and thermal Energies -3650.736656 Eh
Sum of electronic and thermal Enthalpies -3650.735712 Eh
Sum of electronic and thermal Free Energies -3650.821192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1752 1.9467 3.3283 4.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6668 -165.2757 -161.9015 14.2926 8.1327 -5.7161

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