GENERAL INFO

Title: 000188920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 2 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: -2085.24708335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2162 -2.2519 1.4234 2.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4105 -153.6165 -154.0136 -15.7027 7.1604 5.2387

JOB |

Energies

Energy Value Units
SCF Done: -2085.24702019 Eh
Zero-point correction 0.205411 Eh
Thermal correction to Energy 0.226340 Eh
Thermal correction to Enthalpy 0.227284 Eh
Thermal correction to Gibbs Free Energy 0.152894 Eh
Sum of electronic and zero-point Energies -2085.041609 Eh
Sum of electronic and thermal Energies -2085.020680 Eh
Sum of electronic and thermal Enthalpies -2085.019736 Eh
Sum of electronic and thermal Free Energies -2085.094126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3057 2.2718 1.3080 2.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0058 -151.9048 -153.7057 -16.7899 -5.1872 -5.2202

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