GENERAL INFO

Title: 000019758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1433.10063167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 -0.1363 -5.2415 5.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9090 -118.1761 -136.8196 0.0718 -0.3776 -0.4840

JOB |

Energies

Energy Value Units
SCF Done: -1433.10052933 Eh
Zero-point correction 0.271084 Eh
Thermal correction to Energy 0.288811 Eh
Thermal correction to Enthalpy 0.289756 Eh
Thermal correction to Gibbs Free Energy 0.222769 Eh
Sum of electronic and zero-point Energies -1432.829445 Eh
Sum of electronic and thermal Energies -1432.811718 Eh
Sum of electronic and thermal Enthalpies -1432.810774 Eh
Sum of electronic and thermal Free Energies -1432.877761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -0.0050 -5.2458 5.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9257 -118.1409 -134.5755 0.1083 -0.1027 -0.0460

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