GENERAL INFO

Title: 000114281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 4 S 2
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: -1655.92104034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2052 4.2382 -1.2121 9.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9727 -137.1178 -133.0001 15.5108 -16.5683 -5.8314

JOB |

Energies

Energy Value Units
SCF Done: -1655.92103624 Eh
Zero-point correction 0.280740 Eh
Thermal correction to Energy 0.301726 Eh
Thermal correction to Enthalpy 0.302671 Eh
Thermal correction to Gibbs Free Energy 0.231384 Eh
Sum of electronic and zero-point Energies -1655.640297 Eh
Sum of electronic and thermal Energies -1655.619310 Eh
Sum of electronic and thermal Enthalpies -1655.618366 Eh
Sum of electronic and thermal Free Energies -1655.689652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9045 -2.7281 -0.0979 9.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6642 -122.5509 -141.8322 12.5765 9.4938 2.2982

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