GENERAL INFO

Title: 000202217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 3 P 1 S 1
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: -1280.37329059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3554 2.1855 1.0275 2.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2053 -91.8206 -104.4959 -3.5909 -0.6340 -3.2052

JOB |

Energies

Energy Value Units
SCF Done: -1280.37330409 Eh
Zero-point correction 0.264113 Eh
Thermal correction to Energy 0.282077 Eh
Thermal correction to Enthalpy 0.283021 Eh
Thermal correction to Gibbs Free Energy 0.217801 Eh
Sum of electronic and zero-point Energies -1280.109191 Eh
Sum of electronic and thermal Energies -1280.091227 Eh
Sum of electronic and thermal Enthalpies -1280.090283 Eh
Sum of electronic and thermal Free Energies -1280.155503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 2.1420 -1.1332 2.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5040 -91.3632 -105.1585 -0.1070 2.4569 2.7943

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