GENERAL INFO

Title: 000097639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 32 N 6 P 2 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: -2244.07233719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9698 -5.1972 -0.2946 5.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9186 -160.6548 -166.1562 -3.6194 -22.3744 -0.3593

JOB |

Energies

Energy Value Units
SCF Done: -2244.07192847 Eh
Zero-point correction 0.446156 Eh
Thermal correction to Energy 0.476277 Eh
Thermal correction to Enthalpy 0.477222 Eh
Thermal correction to Gibbs Free Energy 0.385401 Eh
Sum of electronic and zero-point Energies -2243.625772 Eh
Sum of electronic and thermal Energies -2243.595651 Eh
Sum of electronic and thermal Enthalpies -2243.594707 Eh
Sum of electronic and thermal Free Energies -2243.686528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4508 2.1338 4.4121 5.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7369 -160.3060 -160.5562 -21.4167 7.3635 2.9483

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