GENERAL INFO

Title: 000244931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO4S
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: -1259.28956868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9192 1.9659 -1.9812 4.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3947 -121.5755 -121.7687 -25.3519 7.9195 7.1637

JOB |

Energies

Energy Value Units
SCF Done: -1259.28967014 Eh
Zero-point correction 0.305499 Eh
Thermal correction to Energy 0.326359 Eh
Thermal correction to Enthalpy 0.327303 Eh
Thermal correction to Gibbs Free Energy 0.253206 Eh
Sum of electronic and zero-point Energies -1258.984171 Eh
Sum of electronic and thermal Energies -1258.963312 Eh
Sum of electronic and thermal Enthalpies -1258.962367 Eh
Sum of electronic and thermal Free Energies -1259.036465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0912 0.5927 -2.4621 4.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7636 -120.0096 -126.7402 -14.9101 16.2232 6.9742

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