GENERAL INFO

Title: 000263879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO4S
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: -1335.26984019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0453 -2.0231 -6.0276 6.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4127 -115.5311 -144.8249 -10.0677 -3.5799 -4.1573

JOB |

Energies

Energy Value Units
SCF Done: -1335.26981789 Eh
Zero-point correction 0.316352 Eh
Thermal correction to Energy 0.337034 Eh
Thermal correction to Enthalpy 0.337978 Eh
Thermal correction to Gibbs Free Energy 0.263170 Eh
Sum of electronic and zero-point Energies -1334.953466 Eh
Sum of electronic and thermal Energies -1334.932784 Eh
Sum of electronic and thermal Enthalpies -1334.931840 Eh
Sum of electronic and thermal Free Energies -1335.006648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8403 0.2878 -6.1688 6.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0823 -117.3479 -144.4144 -10.0699 4.5739 -1.3704

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