GENERAL INFO

Title: 000281374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N5O5S2
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: -2217.34203752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4055 0.5115 -1.3654 2.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1624 -215.2573 -193.4998 -52.5513 18.7480 -1.2946

JOB |

Energies

Energy Value Units
SCF Done: -2217.34202313 Eh
Zero-point correction 0.363985 Eh
Thermal correction to Energy 0.396144 Eh
Thermal correction to Enthalpy 0.397088 Eh
Thermal correction to Gibbs Free Energy 0.292641 Eh
Sum of electronic and zero-point Energies -2216.978038 Eh
Sum of electronic and thermal Energies -2216.945879 Eh
Sum of electronic and thermal Enthalpies -2216.944935 Eh
Sum of electronic and thermal Free Energies -2217.049383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4451 -0.3347 1.3790 2.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5057 -212.8365 -195.4984 50.5085 -25.6852 3.1736

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