GENERAL INFO

Title: 000025669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 1 O 2 P 1 S 1
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: -1523.30108751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8655 1.9114 -2.8839 6.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4625 -110.0636 -129.3780 -2.6443 0.7887 7.0320

JOB |

Energies

Energy Value Units
SCF Done: -1523.30105493 Eh
Zero-point correction 0.252431 Eh
Thermal correction to Energy 0.272698 Eh
Thermal correction to Enthalpy 0.273642 Eh
Thermal correction to Gibbs Free Energy 0.198406 Eh
Sum of electronic and zero-point Energies -1523.048624 Eh
Sum of electronic and thermal Energies -1523.028357 Eh
Sum of electronic and thermal Enthalpies -1523.027413 Eh
Sum of electronic and thermal Free Energies -1523.102649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2682 0.8681 -2.5173 6.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7405 -110.8174 -128.2422 7.3529 -0.4470 6.8744

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