GENERAL INFO

Title: 000299344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18NO2PS2
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: -1961.74463674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7598 0.6342 2.6509 2.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2615 -149.3086 -156.2416 -0.7213 0.0667 -7.4423

JOB |

Energies

Energy Value Units
SCF Done: -1961.74467778 Eh
Zero-point correction 0.305454 Eh
Thermal correction to Energy 0.328363 Eh
Thermal correction to Enthalpy 0.329307 Eh
Thermal correction to Gibbs Free Energy 0.250291 Eh
Sum of electronic and zero-point Energies -1961.439224 Eh
Sum of electronic and thermal Energies -1961.416315 Eh
Sum of electronic and thermal Enthalpies -1961.415371 Eh
Sum of electronic and thermal Free Energies -1961.494387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1752 1.2511 2.5320 2.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5447 -145.9822 -153.9987 -9.2725 -3.2735 -6.6198

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