GENERAL INFO

Title: 000249626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15Cl2N2OPS
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: -2118.95728386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1110 0.1471 -4.6870 6.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6583 -128.0111 -123.4229 -3.4912 10.3051 -0.0762

JOB |

Energies

Energy Value Units
SCF Done: -2118.95724774 Eh
Zero-point correction 0.226396 Eh
Thermal correction to Energy 0.243655 Eh
Thermal correction to Enthalpy 0.244599 Eh
Thermal correction to Gibbs Free Energy 0.179066 Eh
Sum of electronic and zero-point Energies -2118.730852 Eh
Sum of electronic and thermal Energies -2118.713592 Eh
Sum of electronic and thermal Enthalpies -2118.712648 Eh
Sum of electronic and thermal Free Energies -2118.778182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8724 -2.1691 -5.0925 6.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9738 -119.6006 -120.5748 -8.6487 -9.7590 7.7171

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