GENERAL INFO

Title: 000024766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2086.91358197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8002 -3.6100 -2.9127 17.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1151 -177.0379 -187.6439 -6.0235 -0.5809 -4.8479

JOB |

Energies

Energy Value Units
SCF Done: -2086.91356799 Eh
Zero-point correction 0.368210 Eh
Thermal correction to Energy 0.400634 Eh
Thermal correction to Enthalpy 0.401578 Eh
Thermal correction to Gibbs Free Energy 0.300700 Eh
Sum of electronic and zero-point Energies -2086.545358 Eh
Sum of electronic and thermal Energies -2086.512934 Eh
Sum of electronic and thermal Enthalpies -2086.511990 Eh
Sum of electronic and thermal Free Energies -2086.612868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0112 -2.8488 2.5016 17.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0694 -177.6379 -188.3718 7.6154 -0.4128 5.2366

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