GENERAL INFO

Title: 000213033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O7S2
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: -2087.47943743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5664 9.9164 0.8443 10.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8495 -186.8558 -174.3583 9.1810 19.8258 1.6453

JOB |

Energies

Energy Value Units
SCF Done: -2087.47940015 Eh
Zero-point correction 0.307385 Eh
Thermal correction to Energy 0.334805 Eh
Thermal correction to Enthalpy 0.335749 Eh
Thermal correction to Gibbs Free Energy 0.245877 Eh
Sum of electronic and zero-point Energies -2087.172015 Eh
Sum of electronic and thermal Energies -2087.144595 Eh
Sum of electronic and thermal Enthalpies -2087.143651 Eh
Sum of electronic and thermal Free Energies -2087.233523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3910 9.7023 0.1332 10.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4695 -177.4382 -175.5043 -10.4531 18.4181 -4.0256

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