GENERAL INFO

Title: 000163858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 Cl 2 N 3 O 4 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: -2555.50501741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5739 2.2973 2.2308 4.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1724 -165.4725 -171.9740 -12.4020 17.4924 -2.3306

JOB |

Energies

Energy Value Units
SCF Done: -2555.50498063 Eh
Zero-point correction 0.343478 Eh
Thermal correction to Energy 0.369519 Eh
Thermal correction to Enthalpy 0.370464 Eh
Thermal correction to Gibbs Free Energy 0.283368 Eh
Sum of electronic and zero-point Energies -2555.161502 Eh
Sum of electronic and thermal Energies -2555.135461 Eh
Sum of electronic and thermal Enthalpies -2555.134517 Eh
Sum of electronic and thermal Free Energies -2555.221612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4726 -2.1707 -2.4609 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9695 -164.7216 -170.9074 12.1368 -19.0965 -2.7398

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