GENERAL INFO

Title: 000270066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4O4S
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: -1693.99896382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2991 0.6797 -0.0479 3.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5544 -176.4639 -193.4757 3.5243 7.8574 -7.2334

JOB |

Energies

Energy Value Units
SCF Done: -1693.99896178 Eh
Zero-point correction 0.437702 Eh
Thermal correction to Energy 0.468513 Eh
Thermal correction to Enthalpy 0.469457 Eh
Thermal correction to Gibbs Free Energy 0.370061 Eh
Sum of electronic and zero-point Energies -1693.561260 Eh
Sum of electronic and thermal Energies -1693.530449 Eh
Sum of electronic and thermal Enthalpies -1693.529505 Eh
Sum of electronic and thermal Free Energies -1693.628900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3672 -0.0896 -0.0377 3.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7446 -172.4945 -194.8070 7.1878 -12.7588 -1.3741

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