GENERAL INFO

Title: 000201070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 O 2 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: -1637.68350258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2113 -0.4937 0.4560 0.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0724 -102.5997 -108.2471 -2.3245 -14.4187 0.0475

JOB |

Energies

Energy Value Units
SCF Done: -1637.68350643 Eh
Zero-point correction 0.202460 Eh
Thermal correction to Energy 0.219670 Eh
Thermal correction to Enthalpy 0.220614 Eh
Thermal correction to Gibbs Free Energy 0.154811 Eh
Sum of electronic and zero-point Energies -1637.481047 Eh
Sum of electronic and thermal Energies -1637.463837 Eh
Sum of electronic and thermal Enthalpies -1637.462892 Eh
Sum of electronic and thermal Free Energies -1637.528695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3261 -0.5371 0.3171 0.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7512 -105.1815 -104.8415 -13.9889 -4.4071 -3.1810

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