GENERAL INFO

Title: 000116061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1427.92653405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3547 -0.8616 -2.6486 3.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6070 -102.2439 -102.7965 -2.1959 -1.0603 -8.7623

JOB |

Energies

Energy Value Units
SCF Done: -1427.92648176 Eh
Zero-point correction 0.212163 Eh
Thermal correction to Energy 0.231257 Eh
Thermal correction to Enthalpy 0.232201 Eh
Thermal correction to Gibbs Free Energy 0.160520 Eh
Sum of electronic and zero-point Energies -1427.714319 Eh
Sum of electronic and thermal Energies -1427.695225 Eh
Sum of electronic and thermal Enthalpies -1427.694281 Eh
Sum of electronic and thermal Free Energies -1427.765961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2029 0.5046 -2.8091 3.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0793 -103.2881 -109.0334 -7.3039 -1.1149 4.5020

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