GENERAL INFO

Title: 000017435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1904.52842069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0070 -1.0842 1.4365 2.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5483 -114.1780 -143.1622 -1.8019 -1.2627 4.3846

JOB |

Energies

Energy Value Units
SCF Done: -1904.52841069 Eh
Zero-point correction 0.272386 Eh
Thermal correction to Energy 0.294756 Eh
Thermal correction to Enthalpy 0.295700 Eh
Thermal correction to Gibbs Free Energy 0.217136 Eh
Sum of electronic and zero-point Energies -1904.256025 Eh
Sum of electronic and thermal Energies -1904.233655 Eh
Sum of electronic and thermal Enthalpies -1904.232711 Eh
Sum of electronic and thermal Free Energies -1904.311274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2575 1.4581 1.4335 2.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2304 -116.8342 -143.2839 -3.4385 3.5595 -2.1574

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