GENERAL INFO

Title: 000290173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18NO2PS
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: -1487.60654303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6131 -8.8764 1.2885 9.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8141 -142.3629 -125.8048 -12.6882 0.9800 1.5530

JOB |

Energies

Energy Value Units
SCF Done: -1487.60647321 Eh
Zero-point correction 0.292461 Eh
Thermal correction to Energy 0.312533 Eh
Thermal correction to Enthalpy 0.313477 Eh
Thermal correction to Gibbs Free Energy 0.243660 Eh
Sum of electronic and zero-point Energies -1487.314013 Eh
Sum of electronic and thermal Energies -1487.293940 Eh
Sum of electronic and thermal Enthalpies -1487.292996 Eh
Sum of electronic and thermal Free Energies -1487.362813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8569 -9.0286 -0.9020 9.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8223 -141.7646 -125.7601 9.9248 0.1276 -1.1544

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