GENERAL INFO

Title: 000217070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N2O3PS3
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: -2183.27270625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6134 -0.9709 3.8135 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3186 -126.6080 -140.1896 15.3011 7.1826 -2.3276

JOB |

Energies

Energy Value Units
SCF Done: -2183.27255840 Eh
Zero-point correction 0.233288 Eh
Thermal correction to Energy 0.254754 Eh
Thermal correction to Enthalpy 0.255698 Eh
Thermal correction to Gibbs Free Energy 0.178743 Eh
Sum of electronic and zero-point Energies -2183.039270 Eh
Sum of electronic and thermal Energies -2183.017805 Eh
Sum of electronic and thermal Enthalpies -2183.016861 Eh
Sum of electronic and thermal Free Energies -2183.093816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0458 1.3399 3.7512 3.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3109 -129.8223 -135.6319 12.8000 -10.8879 1.3001

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