GENERAL INFO

Title: 000279487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19O2PS
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: -1699.95086369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8777 1.2002 -5.4590 5.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2135 -148.4798 -161.6547 -12.8198 -5.0134 3.9544

JOB |

Energies

Energy Value Units
SCF Done: -1699.95066492 Eh
Zero-point correction 0.339146 Eh
Thermal correction to Energy 0.362212 Eh
Thermal correction to Enthalpy 0.363156 Eh
Thermal correction to Gibbs Free Energy 0.284123 Eh
Sum of electronic and zero-point Energies -1699.611519 Eh
Sum of electronic and thermal Energies -1699.588453 Eh
Sum of electronic and thermal Enthalpies -1699.587509 Eh
Sum of electronic and thermal Free Energies -1699.666542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8029 1.9933 -5.2483 5.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2514 -155.4239 -160.7558 -7.6240 -4.5716 1.0773

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