GENERAL INFO

Title: 000102355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 O 1 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: -1562.53722185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0117 -1.4416 -2.7360 3.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1986 -90.5213 -113.2995 2.2733 8.5122 1.8759

JOB |

Energies

Energy Value Units
SCF Done: -1562.53726162 Eh
Zero-point correction 0.199316 Eh
Thermal correction to Energy 0.215430 Eh
Thermal correction to Enthalpy 0.216374 Eh
Thermal correction to Gibbs Free Energy 0.153000 Eh
Sum of electronic and zero-point Energies -1562.337945 Eh
Sum of electronic and thermal Energies -1562.321832 Eh
Sum of electronic and thermal Enthalpies -1562.320888 Eh
Sum of electronic and thermal Free Energies -1562.384262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9369 2.0068 2.3840 3.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6758 -91.1101 -111.6146 -3.2684 -8.5354 -3.2818

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