GENERAL INFO

Title: 000159076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 N 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: -1547.48161609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1681 -1.8910 -1.9105 2.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4570 -102.7852 -111.5692 -0.5377 3.9661 -5.3176

JOB |

Energies

Energy Value Units
SCF Done: -1547.48154129 Eh
Zero-point correction 0.298170 Eh
Thermal correction to Energy 0.318070 Eh
Thermal correction to Enthalpy 0.319014 Eh
Thermal correction to Gibbs Free Energy 0.249931 Eh
Sum of electronic and zero-point Energies -1547.183371 Eh
Sum of electronic and thermal Energies -1547.163472 Eh
Sum of electronic and thermal Enthalpies -1547.162527 Eh
Sum of electronic and thermal Free Energies -1547.231611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2463 -1.2985 -2.3479 2.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7972 -100.1291 -113.5385 -1.8174 3.5167 -2.3080

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