GENERAL INFO

Title: 000043708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 9 O 4 S 3
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: -2685.36866390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2505 -0.7354 0.3545 6.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5836 -212.4202 -230.1528 -17.7177 -20.5255 -6.2615

JOB |

Energies

Energy Value Units
SCF Done: -2685.36868786 Eh
Zero-point correction 0.419597 Eh
Thermal correction to Energy 0.454561 Eh
Thermal correction to Enthalpy 0.455505 Eh
Thermal correction to Gibbs Free Energy 0.345190 Eh
Sum of electronic and zero-point Energies -2684.949091 Eh
Sum of electronic and thermal Energies -2684.914127 Eh
Sum of electronic and thermal Enthalpies -2684.913183 Eh
Sum of electronic and thermal Free Energies -2685.023497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2594 -0.3520 0.6599 6.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4022 -219.2593 -226.3713 23.5428 -8.5382 15.4727

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