GENERAL INFO

Title: 000107379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 1 O 2 P 1 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: -1975.56695588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0640 1.9024 -0.6695 4.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5564 -99.9230 -114.3497 4.3919 7.3519 3.4745

JOB |

Energies

Energy Value Units
SCF Done: -1975.56688622 Eh
Zero-point correction 0.180752 Eh
Thermal correction to Energy 0.198274 Eh
Thermal correction to Enthalpy 0.199218 Eh
Thermal correction to Gibbs Free Energy 0.132691 Eh
Sum of electronic and zero-point Energies -1975.386134 Eh
Sum of electronic and thermal Energies -1975.368612 Eh
Sum of electronic and thermal Enthalpies -1975.367668 Eh
Sum of electronic and thermal Free Energies -1975.434196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1834 1.2948 -1.1878 4.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2293 -100.2020 -115.7526 4.1291 5.7842 -0.5089

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