GENERAL INFO

Title: 000113250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 5 O 4 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: -2181.46189180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2093 -0.2246 -3.4853 8.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.5725 -220.8180 -197.2577 52.5809 -45.1604 1.3165

JOB |

Energies

Energy Value Units
SCF Done: -2181.46185390 Eh
Zero-point correction 0.389277 Eh
Thermal correction to Energy 0.421839 Eh
Thermal correction to Enthalpy 0.422784 Eh
Thermal correction to Gibbs Free Energy 0.317192 Eh
Sum of electronic and zero-point Energies -2181.072577 Eh
Sum of electronic and thermal Energies -2181.040014 Eh
Sum of electronic and thermal Enthalpies -2181.039070 Eh
Sum of electronic and thermal Free Energies -2181.144662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1659 -0.0074 -3.5945 8.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.2438 -217.6744 -199.0362 54.7094 -38.0906 -2.9038

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