GENERAL INFO

Title: 000048524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 3 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: -1239.48734642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0127 -0.0992 -2.2874 3.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4720 -133.4046 -122.4338 1.4618 7.2178 -2.5001

JOB |

Energies

Energy Value Units
SCF Done: -1239.48732431 Eh
Zero-point correction 0.316179 Eh
Thermal correction to Energy 0.337589 Eh
Thermal correction to Enthalpy 0.338533 Eh
Thermal correction to Gibbs Free Energy 0.263262 Eh
Sum of electronic and zero-point Energies -1239.171146 Eh
Sum of electronic and thermal Energies -1239.149735 Eh
Sum of electronic and thermal Enthalpies -1239.148791 Eh
Sum of electronic and thermal Free Energies -1239.224063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0461 -0.3868 -2.2247 3.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3181 -132.6488 -123.6067 -0.5798 -6.1689 4.1313

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