GENERAL INFO

Title: 000260083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4S2
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: -1691.77838032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3114 1.0735 -1.5747 5.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0779 -130.9855 -132.1497 -4.6430 5.7150 -1.4811

JOB |

Energies

Energy Value Units
SCF Done: -1691.77847751 Eh
Zero-point correction 0.245707 Eh
Thermal correction to Energy 0.265994 Eh
Thermal correction to Enthalpy 0.266939 Eh
Thermal correction to Gibbs Free Energy 0.195519 Eh
Sum of electronic and zero-point Energies -1691.532770 Eh
Sum of electronic and thermal Energies -1691.512483 Eh
Sum of electronic and thermal Enthalpies -1691.511539 Eh
Sum of electronic and thermal Free Energies -1691.582959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5683 0.6966 -0.5990 5.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4207 -127.7813 -133.2348 -3.8491 3.0149 -0.7088

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