GENERAL INFO

Title: 000005471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1936.60652348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4508 -3.0331 -1.2815 4.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6127 -166.5248 -167.5380 3.4926 11.3820 2.7639

JOB |

Energies

Energy Value Units
SCF Done: -1936.60656464 Eh
Zero-point correction 0.296575 Eh
Thermal correction to Energy 0.321704 Eh
Thermal correction to Enthalpy 0.322648 Eh
Thermal correction to Gibbs Free Energy 0.237466 Eh
Sum of electronic and zero-point Energies -1936.309989 Eh
Sum of electronic and thermal Energies -1936.284861 Eh
Sum of electronic and thermal Enthalpies -1936.283916 Eh
Sum of electronic and thermal Free Energies -1936.369098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5452 2.5139 -2.0103 4.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1852 -168.5488 -167.5648 0.8150 -8.3048 -2.5182

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