GENERAL INFO

Title: 000261251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12NO2PS
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: -1446.01483449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0599 4.1429 -0.4771 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4679 -118.9969 -122.2078 -1.3065 -2.4791 5.9411

JOB |

Energies

Energy Value Units
SCF Done: -1446.01479560 Eh
Zero-point correction 0.220322 Eh
Thermal correction to Energy 0.237514 Eh
Thermal correction to Enthalpy 0.238458 Eh
Thermal correction to Gibbs Free Energy 0.170028 Eh
Sum of electronic and zero-point Energies -1445.794474 Eh
Sum of electronic and thermal Energies -1445.777281 Eh
Sum of electronic and thermal Enthalpies -1445.776337 Eh
Sum of electronic and thermal Free Energies -1445.844768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1647 4.0980 0.3957 4.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6783 -120.0622 -119.8958 -1.3050 -2.4451 5.8284

Report data Creative Commons License
This HTML file Creative Commons License