GENERAL INFO

Title: 000107142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1751.12026145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4726 -4.8174 -2.0704 5.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8688 -103.5785 -118.7874 10.3006 -3.0286 2.4507

JOB |

Energies

Energy Value Units
SCF Done: -1751.12025131 Eh
Zero-point correction 0.228877 Eh
Thermal correction to Energy 0.247245 Eh
Thermal correction to Enthalpy 0.248189 Eh
Thermal correction to Gibbs Free Energy 0.179700 Eh
Sum of electronic and zero-point Energies -1750.891374 Eh
Sum of electronic and thermal Energies -1750.873006 Eh
Sum of electronic and thermal Enthalpies -1750.872062 Eh
Sum of electronic and thermal Free Energies -1750.940551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7689 -5.1098 1.7192 5.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3453 -97.6543 -116.9424 -8.8157 -2.8365 0.5987

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