GENERAL INFO

Title: 000265023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N6O5S
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: -1990.12423270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8189 3.6125 0.8814 10.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8209 -154.8547 -213.0130 -54.1878 -7.9825 30.1255

JOB |

Energies

Energy Value Units
SCF Done: -1990.12429757 Eh
Zero-point correction 0.423996 Eh
Thermal correction to Energy 0.457028 Eh
Thermal correction to Enthalpy 0.457973 Eh
Thermal correction to Gibbs Free Energy 0.353983 Eh
Sum of electronic and zero-point Energies -1989.700302 Eh
Sum of electronic and thermal Energies -1989.667269 Eh
Sum of electronic and thermal Enthalpies -1989.666325 Eh
Sum of electronic and thermal Free Energies -1989.770314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2395 -2.1350 4.5050 10.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1757 -231.3397 -207.0823 -4.6571 -10.2543 5.1259

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