GENERAL INFO

Title: 000039031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 7 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: -2050.85678466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5657 1.9162 -0.5207 2.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3506 -181.9040 -182.2895 -15.6741 -28.6805 -9.7686

JOB |

Energies

Energy Value Units
SCF Done: -2050.85675353 Eh
Zero-point correction 0.325381 Eh
Thermal correction to Energy 0.353585 Eh
Thermal correction to Enthalpy 0.354529 Eh
Thermal correction to Gibbs Free Energy 0.263576 Eh
Sum of electronic and zero-point Energies -2050.531373 Eh
Sum of electronic and thermal Energies -2050.503169 Eh
Sum of electronic and thermal Enthalpies -2050.502224 Eh
Sum of electronic and thermal Free Energies -2050.593178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3364 0.1683 2.1403 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3380 -190.2695 -183.3876 18.9257 -3.5679 13.5135

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