GENERAL INFO

Title: 000004618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1674.90655018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9017 2.1365 -0.0649 3.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9293 -98.6623 -107.4864 -16.9256 -5.9718 -5.5585

JOB |

Energies

Energy Value Units
SCF Done: -1674.90654603 Eh
Zero-point correction 0.212167 Eh
Thermal correction to Energy 0.231957 Eh
Thermal correction to Enthalpy 0.232901 Eh
Thermal correction to Gibbs Free Energy 0.159667 Eh
Sum of electronic and zero-point Energies -1674.694379 Eh
Sum of electronic and thermal Energies -1674.674589 Eh
Sum of electronic and thermal Enthalpies -1674.673645 Eh
Sum of electronic and thermal Free Energies -1674.746879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7864 2.2784 -0.1852 3.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9356 -98.8443 -108.3932 14.8391 -3.7796 6.2457

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