GENERAL INFO

Title: 000002643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 6 O 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2311.24204597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2963 -5.5704 0.9157 15.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7582 -189.6968 -179.0990 -4.9795 19.4802 -4.2967

JOB |

Energies

Energy Value Units
SCF Done: -2311.24211808 Eh
Zero-point correction 0.404564 Eh
Thermal correction to Energy 0.436937 Eh
Thermal correction to Enthalpy 0.437881 Eh
Thermal correction to Gibbs Free Energy 0.336555 Eh
Sum of electronic and zero-point Energies -2310.837554 Eh
Sum of electronic and thermal Energies -2310.805181 Eh
Sum of electronic and thermal Enthalpies -2310.804237 Eh
Sum of electronic and thermal Free Energies -2310.905564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2258 3.2324 2.6282 16.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.9364 -181.6872 -189.6904 18.5288 4.7446 -3.2925

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