GENERAL INFO

Title: 000022839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 5 O 6 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: -2407.68518314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4247 -9.8632 -1.4500 10.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.5150 -236.5867 -203.2208 13.2250 8.2847 -1.8446

JOB |

Energies

Energy Value Units
SCF Done: -2407.68511815 Eh
Zero-point correction 0.404935 Eh
Thermal correction to Energy 0.439722 Eh
Thermal correction to Enthalpy 0.440667 Eh
Thermal correction to Gibbs Free Energy 0.332573 Eh
Sum of electronic and zero-point Energies -2407.280183 Eh
Sum of electronic and thermal Energies -2407.245396 Eh
Sum of electronic and thermal Enthalpies -2407.244452 Eh
Sum of electronic and thermal Free Energies -2407.352545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8083 5.7731 7.2041 10.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.9512 -219.2692 -220.7846 -17.0739 -23.4146 -17.0600

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