GENERAL INFO

Title: 000013523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1713.06121080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6461 0.9561 2.2915 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5400 -86.1949 -114.3195 -13.9268 -0.7640 1.2106

JOB |

Energies

Energy Value Units
SCF Done: -1713.06124148 Eh
Zero-point correction 0.221095 Eh
Thermal correction to Energy 0.240968 Eh
Thermal correction to Enthalpy 0.241912 Eh
Thermal correction to Gibbs Free Energy 0.168678 Eh
Sum of electronic and zero-point Energies -1712.840146 Eh
Sum of electronic and thermal Energies -1712.820274 Eh
Sum of electronic and thermal Enthalpies -1712.819329 Eh
Sum of electronic and thermal Free Energies -1712.892564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2628 0.6013 2.1508 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6912 -105.4808 -113.6150 -20.2793 0.5917 -1.6530

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