GENERAL INFO

Title: 000121142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 1 P 1 S 3
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: -1965.31321029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8874 -2.8629 0.9475 3.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9433 -116.6678 -126.5035 -0.9490 -3.0053 -0.4311

JOB |

Energies

Energy Value Units
SCF Done: -1965.31319721 Eh
Zero-point correction 0.288148 Eh
Thermal correction to Energy 0.310253 Eh
Thermal correction to Enthalpy 0.311197 Eh
Thermal correction to Gibbs Free Energy 0.231542 Eh
Sum of electronic and zero-point Energies -1965.025049 Eh
Sum of electronic and thermal Energies -1965.002944 Eh
Sum of electronic and thermal Enthalpies -1965.002000 Eh
Sum of electronic and thermal Free Energies -1965.081655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1362 2.8700 0.5975 3.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7229 -116.6837 -126.6776 0.7934 2.7960 -0.8584

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