GENERAL INFO

Title: 000216851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20ClN2O5PS
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: -2038.48836534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4550 2.5138 -2.6005 3.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4700 -127.1904 -155.1990 8.0689 -21.9654 0.4571

JOB |

Energies

Energy Value Units
SCF Done: -2038.48817041 Eh
Zero-point correction 0.302305 Eh
Thermal correction to Energy 0.325572 Eh
Thermal correction to Enthalpy 0.326517 Eh
Thermal correction to Gibbs Free Energy 0.247976 Eh
Sum of electronic and zero-point Energies -2038.185866 Eh
Sum of electronic and thermal Energies -2038.162598 Eh
Sum of electronic and thermal Enthalpies -2038.161654 Eh
Sum of electronic and thermal Free Energies -2038.240194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2739 -2.1099 2.6857 3.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1310 -135.9965 -149.4101 -8.9260 22.1841 10.4748

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