GENERAL INFO

Title: 000270991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N6O5S2
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: -2309.45112109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0837 3.7641 3.9422 6.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6964 -192.2933 -223.5876 -37.7136 -25.4055 1.7247

JOB |

Energies

Energy Value Units
SCF Done: -2309.45109363 Eh
Zero-point correction 0.364134 Eh
Thermal correction to Energy 0.396712 Eh
Thermal correction to Enthalpy 0.397656 Eh
Thermal correction to Gibbs Free Energy 0.291615 Eh
Sum of electronic and zero-point Energies -2309.086960 Eh
Sum of electronic and thermal Energies -2309.054382 Eh
Sum of electronic and thermal Enthalpies -2309.053438 Eh
Sum of electronic and thermal Free Energies -2309.159479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2493 5.3082 -0.3960 6.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6885 -210.4218 -207.3352 -41.1805 11.3119 -9.6548

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