GENERAL INFO

Title: 000209443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 1 O 3 S 3
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: -1671.92158452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0042 1.8660 -0.0876 3.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8597 -108.8375 -93.1807 -3.3871 -8.9860 0.5521

JOB |

Energies

Energy Value Units
SCF Done: -1671.92158364 Eh
Zero-point correction 0.182380 Eh
Thermal correction to Energy 0.199614 Eh
Thermal correction to Enthalpy 0.200558 Eh
Thermal correction to Gibbs Free Energy 0.133378 Eh
Sum of electronic and zero-point Energies -1671.739204 Eh
Sum of electronic and thermal Energies -1671.721970 Eh
Sum of electronic and thermal Enthalpies -1671.721026 Eh
Sum of electronic and thermal Free Energies -1671.788206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1314 -1.6390 0.1458 3.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5655 -108.0186 -93.4434 -2.6775 10.5960 1.1835

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