GENERAL INFO

Title: 000037784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25310
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: -1904.52680240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2160 -2.1800 2.3903 3.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2439 -129.3465 -132.0414 3.8859 -2.3364 -5.2100

JOB |

Energies

Energy Value Units
SCF Done: -1904.52671248 Eh
Zero-point correction 0.271119 Eh
Thermal correction to Energy 0.294673 Eh
Thermal correction to Enthalpy 0.295617 Eh
Thermal correction to Gibbs Free Energy 0.213992 Eh
Sum of electronic and zero-point Energies -1904.255593 Eh
Sum of electronic and thermal Energies -1904.232040 Eh
Sum of electronic and thermal Enthalpies -1904.231096 Eh
Sum of electronic and thermal Free Energies -1904.312721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0831 -2.3260 2.2575 3.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3573 -130.1317 -132.4678 3.0984 -4.5366 -4.4761

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