GENERAL INFO

Title: 000087936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 O 4 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: -1996.71141503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8491 -2.4584 1.3117 5.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6259 -136.9493 -154.5910 -11.9148 -9.0452 5.3665

JOB |

Energies

Energy Value Units
SCF Done: -1996.71121405 Eh
Zero-point correction 0.274109 Eh
Thermal correction to Energy 0.297643 Eh
Thermal correction to Enthalpy 0.298587 Eh
Thermal correction to Gibbs Free Energy 0.216651 Eh
Sum of electronic and zero-point Energies -1996.437105 Eh
Sum of electronic and thermal Energies -1996.413571 Eh
Sum of electronic and thermal Enthalpies -1996.412627 Eh
Sum of electronic and thermal Free Energies -1996.494563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3237 1.4389 -0.9409 5.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6768 -141.2827 -152.8542 11.0733 10.5881 3.9906

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