GENERAL INFO

Title: 000002670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1974.12451641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7830 7.5930 -4.4054 12.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2013 -176.3897 -216.1971 -1.3979 22.7994 9.1348

JOB |

Energies

Energy Value Units
SCF Done: -1974.12442870 Eh
Zero-point correction 0.288626 Eh
Thermal correction to Energy 0.314895 Eh
Thermal correction to Enthalpy 0.315839 Eh
Thermal correction to Gibbs Free Energy 0.224149 Eh
Sum of electronic and zero-point Energies -1973.835803 Eh
Sum of electronic and thermal Energies -1973.809534 Eh
Sum of electronic and thermal Enthalpies -1973.808590 Eh
Sum of electronic and thermal Free Energies -1973.900280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4870 5.5791 -9.0422 13.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6412 -178.7233 -220.8214 5.1854 23.3413 -9.8441

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