GENERAL INFO

Title: 000198659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 2 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: -1165.98487143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4618 0.0321 -1.1299 1.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8930 -75.6447 -92.4587 -1.0756 -1.8290 2.5667

JOB |

Energies

Energy Value Units
SCF Done: -1165.98494109 Eh
Zero-point correction 0.233518 Eh
Thermal correction to Energy 0.250043 Eh
Thermal correction to Enthalpy 0.250987 Eh
Thermal correction to Gibbs Free Energy 0.186440 Eh
Sum of electronic and zero-point Energies -1165.751423 Eh
Sum of electronic and thermal Energies -1165.734898 Eh
Sum of electronic and thermal Enthalpies -1165.733954 Eh
Sum of electronic and thermal Free Energies -1165.798501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3943 0.0128 -1.1551 1.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4794 -75.9086 -93.1284 -1.1354 1.2256 -2.5812

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