GENERAL INFO

Title: 000287851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15O2PS2
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: -1829.13482119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4374 -7.3620 -1.2846 7.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9115 -132.3508 -136.8717 1.7456 -9.2193 3.1989

JOB |

Energies

Energy Value Units
SCF Done: -1829.13477099 Eh
Zero-point correction 0.253224 Eh
Thermal correction to Energy 0.273459 Eh
Thermal correction to Enthalpy 0.274403 Eh
Thermal correction to Gibbs Free Energy 0.202313 Eh
Sum of electronic and zero-point Energies -1828.881547 Eh
Sum of electronic and thermal Energies -1828.861312 Eh
Sum of electronic and thermal Enthalpies -1828.860368 Eh
Sum of electronic and thermal Free Energies -1828.932458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6520 -7.0218 2.4248 7.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4020 -128.3567 -136.8112 -2.8209 -7.9403 -3.8951

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