GENERAL INFO

Title: 000211129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18NO3PS
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: -1486.62771019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8532 1.8081 3.5776 9.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6821 -117.3101 -129.6064 -8.2949 4.0657 2.5979

JOB |

Energies

Energy Value Units
SCF Done: -1486.62757951 Eh
Zero-point correction 0.282555 Eh
Thermal correction to Energy 0.303409 Eh
Thermal correction to Enthalpy 0.304354 Eh
Thermal correction to Gibbs Free Energy 0.230282 Eh
Sum of electronic and zero-point Energies -1486.345025 Eh
Sum of electronic and thermal Energies -1486.324170 Eh
Sum of electronic and thermal Enthalpies -1486.323226 Eh
Sum of electronic and thermal Free Energies -1486.397298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9381 0.0045 -3.8142 9.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3355 -114.6788 -128.5434 -0.0716 -4.2817 -0.0279

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