GENERAL INFO

Title: 000289759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO4SiS2
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: -1909.59918157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1304 -1.5862 -0.8977 5.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6997 -127.6883 -146.3481 -6.8792 13.5680 -1.7636

JOB |

Energies

Energy Value Units
SCF Done: -1909.59917591 Eh
Zero-point correction 0.313708 Eh
Thermal correction to Energy 0.340513 Eh
Thermal correction to Enthalpy 0.341457 Eh
Thermal correction to Gibbs Free Energy 0.249987 Eh
Sum of electronic and zero-point Energies -1909.285468 Eh
Sum of electronic and thermal Energies -1909.258663 Eh
Sum of electronic and thermal Enthalpies -1909.257719 Eh
Sum of electronic and thermal Free Energies -1909.349189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2673 -0.9764 -0.9777 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6920 -126.8342 -145.9169 -3.4550 13.0798 -4.0055

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