GENERAL INFO

Title: 000207758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 1 O 3 P 1 S 3
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: -2202.97392301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9952 -1.3830 2.8827 3.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1608 -135.3146 -143.2727 -4.7140 -12.2787 -7.7763

JOB |

Energies

Energy Value Units
SCF Done: -2202.97391865 Eh
Zero-point correction 0.210170 Eh
Thermal correction to Energy 0.230454 Eh
Thermal correction to Enthalpy 0.231399 Eh
Thermal correction to Gibbs Free Energy 0.158458 Eh
Sum of electronic and zero-point Energies -2202.763748 Eh
Sum of electronic and thermal Energies -2202.743464 Eh
Sum of electronic and thermal Enthalpies -2202.742520 Eh
Sum of electronic and thermal Free Energies -2202.815461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9335 -1.7123 -2.7443 3.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9370 -133.2330 -139.7948 9.1339 -13.5868 4.9886

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