GENERAL INFO

Title: 000214723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15O2PS2
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: -1524.71257642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9208 -1.1330 -0.3524 2.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0626 -80.4317 -99.9124 -8.0446 2.8084 1.1827

JOB |

Energies

Energy Value Units
SCF Done: -1524.71252499 Eh
Zero-point correction 0.206318 Eh
Thermal correction to Energy 0.223203 Eh
Thermal correction to Enthalpy 0.224147 Eh
Thermal correction to Gibbs Free Energy 0.157950 Eh
Sum of electronic and zero-point Energies -1524.506207 Eh
Sum of electronic and thermal Energies -1524.489322 Eh
Sum of electronic and thermal Enthalpies -1524.488378 Eh
Sum of electronic and thermal Free Energies -1524.554574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7010 1.2735 -0.7642 2.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2619 -84.1085 -97.5938 -8.0121 -0.0237 -6.4253

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