GENERAL INFO

Title: 000230863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4O2S
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: -1619.74482680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7040 -7.0277 -3.6115 7.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8490 -159.7544 -187.5801 -12.4176 -14.2848 -3.2528

JOB |

Energies

Energy Value Units
SCF Done: -1619.74484683 Eh
Zero-point correction 0.439328 Eh
Thermal correction to Energy 0.468959 Eh
Thermal correction to Enthalpy 0.469904 Eh
Thermal correction to Gibbs Free Energy 0.375936 Eh
Sum of electronic and zero-point Energies -1619.305519 Eh
Sum of electronic and thermal Energies -1619.275887 Eh
Sum of electronic and thermal Enthalpies -1619.274943 Eh
Sum of electronic and thermal Free Energies -1619.368911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5070 7.7269 1.7283 7.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9697 -167.0908 -185.8981 11.0755 6.8951 -13.3073

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