GENERAL INFO

Title: 000056082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1732.21131092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6528 -0.5763 -0.2602 1.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4077 -148.8414 -144.9299 5.2664 -8.8570 5.6938

JOB |

Energies

Energy Value Units
SCF Done: -1732.21132928 Eh
Zero-point correction 0.295001 Eh
Thermal correction to Energy 0.317341 Eh
Thermal correction to Enthalpy 0.318285 Eh
Thermal correction to Gibbs Free Energy 0.240749 Eh
Sum of electronic and zero-point Energies -1731.916328 Eh
Sum of electronic and thermal Energies -1731.893989 Eh
Sum of electronic and thermal Enthalpies -1731.893044 Eh
Sum of electronic and thermal Free Energies -1731.970580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7494 0.1839 0.1774 1.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6079 -140.7193 -152.3567 6.7682 10.1262 -1.2735

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