GENERAL INFO

Title: 000280161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18SiS
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: -1535.27734629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6451 0.4918 -0.0140 0.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1904 -143.5149 -141.9743 -1.6247 -0.1104 1.2534

JOB |

Energies

Energy Value Units
SCF Done: -1535.27729121 Eh
Zero-point correction 0.324727 Eh
Thermal correction to Energy 0.346307 Eh
Thermal correction to Enthalpy 0.347251 Eh
Thermal correction to Gibbs Free Energy 0.270217 Eh
Sum of electronic and zero-point Energies -1534.952564 Eh
Sum of electronic and thermal Energies -1534.930985 Eh
Sum of electronic and thermal Enthalpies -1534.930040 Eh
Sum of electronic and thermal Free Energies -1535.007074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6469 -0.4802 0.1043 0.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9074 -143.1398 -142.4472 -1.8154 0.7409 -0.8719

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