GENERAL INFO

Title: 000247213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3S
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: -1184.00150818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5291 4.4986 1.9632 6.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8505 -121.5577 -113.3275 -11.1361 10.1375 -2.6721

JOB |

Energies

Energy Value Units
SCF Done: -1184.00145165 Eh
Zero-point correction 0.300584 Eh
Thermal correction to Energy 0.319250 Eh
Thermal correction to Enthalpy 0.320194 Eh
Thermal correction to Gibbs Free Energy 0.252355 Eh
Sum of electronic and zero-point Energies -1183.700868 Eh
Sum of electronic and thermal Energies -1183.682202 Eh
Sum of electronic and thermal Enthalpies -1183.681258 Eh
Sum of electronic and thermal Free Energies -1183.749096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4305 4.3591 -2.4043 6.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8827 -120.2668 -119.3395 -0.2347 13.5169 5.4618

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