GENERAL INFO

Title: 000005356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -1594.50217665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0067 7.2997 1.8341 9.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8043 -131.3667 -124.3340 4.8313 3.5583 -5.0238

JOB |

Energies

Energy Value Units
SCF Done: -1594.50227887 Eh
Zero-point correction 0.235126 Eh
Thermal correction to Energy 0.253459 Eh
Thermal correction to Enthalpy 0.254403 Eh
Thermal correction to Gibbs Free Energy 0.188933 Eh
Sum of electronic and zero-point Energies -1594.267153 Eh
Sum of electronic and thermal Energies -1594.248820 Eh
Sum of electronic and thermal Enthalpies -1594.247876 Eh
Sum of electronic and thermal Free Energies -1594.313346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7860 -5.7911 -5.0721 9.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9610 -125.2175 -130.0487 -0.9320 -5.0868 -5.6633

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