GENERAL INFO

Title: 000043171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 1 O 3 P 1 S 1
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: -1254.73632226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5840 0.0026 -0.0027 7.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7818 -82.3235 -82.3201 0.0042 -0.0015 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1254.73640863 Eh
Zero-point correction 0.188388 Eh
Thermal correction to Energy 0.200320 Eh
Thermal correction to Enthalpy 0.201264 Eh
Thermal correction to Gibbs Free Energy 0.151240 Eh
Sum of electronic and zero-point Energies -1254.548021 Eh
Sum of electronic and thermal Energies -1254.536089 Eh
Sum of electronic and thermal Enthalpies -1254.535145 Eh
Sum of electronic and thermal Free Energies -1254.585168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5842 -0.0001 0.0018 7.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0664 -82.3214 -82.3199 -0.0042 0.0005 0.0013

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