GENERAL INFO

Title: 000158997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 1 O 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1410.77912518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1587 0.7167 -3.0607 7.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5712 -72.5631 -136.5666 15.3067 -20.0704 3.1756

JOB |

Energies

Energy Value Units
SCF Done: -1410.77906688 Eh
Zero-point correction 0.329823 Eh
Thermal correction to Energy 0.352906 Eh
Thermal correction to Enthalpy 0.353850 Eh
Thermal correction to Gibbs Free Energy 0.274279 Eh
Sum of electronic and zero-point Energies -1410.449244 Eh
Sum of electronic and thermal Energies -1410.426161 Eh
Sum of electronic and thermal Enthalpies -1410.425217 Eh
Sum of electronic and thermal Free Energies -1410.504788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3940 1.5892 3.0790 9.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6931 -65.2240 -137.3415 -2.4157 18.0171 -6.5639

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