GENERAL INFO

Title: 000217080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125793
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: -2183.27093839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4532 2.4843 1.3684 2.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4759 -123.8022 -142.3250 5.1939 -11.6194 -1.9159

JOB |

Energies

Energy Value Units
SCF Done: -2183.27081708 Eh
Zero-point correction 0.231707 Eh
Thermal correction to Energy 0.252370 Eh
Thermal correction to Enthalpy 0.253314 Eh
Thermal correction to Gibbs Free Energy 0.179372 Eh
Sum of electronic and zero-point Energies -2183.039110 Eh
Sum of electronic and thermal Energies -2183.018447 Eh
Sum of electronic and thermal Enthalpies -2183.017503 Eh
Sum of electronic and thermal Free Energies -2183.091445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6054 1.7912 -2.1630 2.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5395 -125.5296 -142.2760 -8.8513 -7.1725 -4.9444

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