GENERAL INFO

Title: 000171048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 O 3 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: -1238.71189074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2910 1.0222 0.0089 8.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8400 -89.2835 -89.2309 0.8816 -0.0091 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1238.71189939 Eh
Zero-point correction 0.197616 Eh
Thermal correction to Energy 0.210099 Eh
Thermal correction to Enthalpy 0.211043 Eh
Thermal correction to Gibbs Free Energy 0.158499 Eh
Sum of electronic and zero-point Energies -1238.514284 Eh
Sum of electronic and thermal Energies -1238.501801 Eh
Sum of electronic and thermal Enthalpies -1238.500856 Eh
Sum of electronic and thermal Free Energies -1238.553400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3054 0.8984 -0.0089 8.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6712 -89.2161 -89.2311 -0.1026 -0.0138 0.0002

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