GENERAL INFO

Title: 000227136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O4S2
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: -1864.45253325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9637 -8.9807 2.4326 9.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6025 -164.6994 -165.6471 2.6947 32.7463 6.7084

JOB |

Energies

Energy Value Units
SCF Done: -1864.45249990 Eh
Zero-point correction 0.343086 Eh
Thermal correction to Energy 0.367836 Eh
Thermal correction to Enthalpy 0.368780 Eh
Thermal correction to Gibbs Free Energy 0.285072 Eh
Sum of electronic and zero-point Energies -1864.109414 Eh
Sum of electronic and thermal Energies -1864.084664 Eh
Sum of electronic and thermal Enthalpies -1864.083720 Eh
Sum of electronic and thermal Free Energies -1864.167428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7101 7.5320 -5.5015 9.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2842 -160.8918 -168.9901 -13.7430 -30.2390 4.5707

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