GENERAL INFO

Title: 000044108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 6 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: -1857.77074242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3316 3.4013 2.8529 4.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9780 -165.4996 -143.6445 -0.3751 18.6286 -5.9429

JOB |

Energies

Energy Value Units
SCF Done: -1857.77067582 Eh
Zero-point correction 0.236068 Eh
Thermal correction to Energy 0.258688 Eh
Thermal correction to Enthalpy 0.259632 Eh
Thermal correction to Gibbs Free Energy 0.181595 Eh
Sum of electronic and zero-point Energies -1857.534608 Eh
Sum of electronic and thermal Energies -1857.511988 Eh
Sum of electronic and thermal Enthalpies -1857.511044 Eh
Sum of electronic and thermal Free Energies -1857.589080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9926 -3.4721 -2.9049 4.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6128 -165.0190 -143.7415 0.7100 -17.2024 -7.9691

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