GENERAL INFO

Title: 000200746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -1601.80024509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3710 -4.7527 0.9847 4.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0243 -108.8146 -108.9859 12.3504 5.2052 6.8695

JOB |

Energies

Energy Value Units
SCF Done: -1601.80018026 Eh
Zero-point correction 0.225102 Eh
Thermal correction to Energy 0.242995 Eh
Thermal correction to Enthalpy 0.243939 Eh
Thermal correction to Gibbs Free Energy 0.177406 Eh
Sum of electronic and zero-point Energies -1601.575079 Eh
Sum of electronic and thermal Energies -1601.557185 Eh
Sum of electronic and thermal Enthalpies -1601.556241 Eh
Sum of electronic and thermal Free Energies -1601.622775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5194 4.7754 -0.7901 4.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7067 -106.3624 -108.7853 -10.5402 -5.3842 4.8240

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