GENERAL INFO

Title: 000007876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 2 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: -1524.72017405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 -2.4805 -1.6232 2.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3250 -91.5891 -97.2849 -2.0191 2.6560 -4.8013

JOB |

Energies

Energy Value Units
SCF Done: -1524.72017290 Eh
Zero-point correction 0.204107 Eh
Thermal correction to Energy 0.220822 Eh
Thermal correction to Enthalpy 0.221766 Eh
Thermal correction to Gibbs Free Energy 0.158362 Eh
Sum of electronic and zero-point Energies -1524.516066 Eh
Sum of electronic and thermal Energies -1524.499351 Eh
Sum of electronic and thermal Enthalpies -1524.498407 Eh
Sum of electronic and thermal Free Energies -1524.561811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2640 2.3519 1.7853 2.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7262 -89.1177 -98.1775 2.9993 -2.0517 -4.1764

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