GENERAL INFO

Title: 000120944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1637.90744149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9277 -0.2338 6.4089 6.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3801 -92.8694 -109.3331 0.9216 -7.0201 0.9064

JOB |

Energies

Energy Value Units
SCF Done: -1637.90740840 Eh
Zero-point correction 0.215039 Eh
Thermal correction to Energy 0.232591 Eh
Thermal correction to Enthalpy 0.233535 Eh
Thermal correction to Gibbs Free Energy 0.165734 Eh
Sum of electronic and zero-point Energies -1637.692370 Eh
Sum of electronic and thermal Energies -1637.674817 Eh
Sum of electronic and thermal Enthalpies -1637.673873 Eh
Sum of electronic and thermal Free Energies -1637.741674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8731 0.2096 -6.6365 6.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2863 -92.7985 -106.5494 0.4480 -5.2358 0.2417

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