GENERAL INFO

Title: 000107114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 O 4 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: -1393.56514392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3141 -1.2913 -0.0628 2.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1523 -102.5166 -113.1400 1.8623 -2.4982 -0.6010

JOB |

Energies

Energy Value Units
SCF Done: -1393.56483012 Eh
Zero-point correction 0.278394 Eh
Thermal correction to Energy 0.296679 Eh
Thermal correction to Enthalpy 0.297623 Eh
Thermal correction to Gibbs Free Energy 0.229322 Eh
Sum of electronic and zero-point Energies -1393.286436 Eh
Sum of electronic and thermal Energies -1393.268152 Eh
Sum of electronic and thermal Enthalpies -1393.267207 Eh
Sum of electronic and thermal Free Energies -1393.335508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5449 0.7344 0.0258 2.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2133 -100.6309 -112.9229 5.0827 2.3322 2.1598

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