GENERAL INFO

Title: 000053119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -1791.56018174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3765 1.9558 -0.2108 2.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9711 -119.1507 -121.0143 -2.8213 9.3971 3.1319

JOB |

Energies

Energy Value Units
SCF Done: -1791.56012980 Eh
Zero-point correction 0.275983 Eh
Thermal correction to Energy 0.298233 Eh
Thermal correction to Enthalpy 0.299177 Eh
Thermal correction to Gibbs Free Energy 0.221836 Eh
Sum of electronic and zero-point Energies -1791.284147 Eh
Sum of electronic and thermal Energies -1791.261897 Eh
Sum of electronic and thermal Enthalpies -1791.260953 Eh
Sum of electronic and thermal Free Energies -1791.338294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3962 0.0634 -0.1392 2.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1927 -111.0689 -121.0764 -1.8392 -7.9170 5.7982

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