GENERAL INFO

Title: 000090339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 O 3 P 1 S 2
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: -1921.58851948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3734 -1.8524 0.8791 3.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2526 -141.6695 -149.4020 -1.2193 6.7197 0.2890

JOB |

Energies

Energy Value Units
SCF Done: -1921.58850338 Eh
Zero-point correction 0.270435 Eh
Thermal correction to Energy 0.292581 Eh
Thermal correction to Enthalpy 0.293525 Eh
Thermal correction to Gibbs Free Energy 0.215250 Eh
Sum of electronic and zero-point Energies -1921.318069 Eh
Sum of electronic and thermal Energies -1921.295922 Eh
Sum of electronic and thermal Enthalpies -1921.294978 Eh
Sum of electronic and thermal Free Energies -1921.373253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9316 2.0633 -1.6533 3.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4690 -139.6666 -148.6706 -11.8023 -6.1093 -1.1088

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