GENERAL INFO

Title: 000089635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1843.07977160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3944 -0.6559 2.3860 4.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3434 -134.9077 -129.8003 9.6562 -2.0537 -5.2519

JOB |

Energies

Energy Value Units
SCF Done: -1843.07969094 Eh
Zero-point correction 0.214590 Eh
Thermal correction to Energy 0.233767 Eh
Thermal correction to Enthalpy 0.234711 Eh
Thermal correction to Gibbs Free Energy 0.165700 Eh
Sum of electronic and zero-point Energies -1842.865101 Eh
Sum of electronic and thermal Energies -1842.845924 Eh
Sum of electronic and thermal Enthalpies -1842.844980 Eh
Sum of electronic and thermal Free Energies -1842.913991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4617 -1.6886 -1.6771 4.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8895 -128.8799 -134.9019 -12.1216 2.8038 4.9061

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