GENERAL INFO

Title: 000065634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 O 5 S 1
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: -1770.12788118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9736 -0.9141 2.1267 3.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9851 -173.1636 -191.1750 -0.1096 -14.6942 4.8497

JOB |

Energies

Energy Value Units
SCF Done: -1770.12794868 Eh
Zero-point correction 0.464158 Eh
Thermal correction to Energy 0.495447 Eh
Thermal correction to Enthalpy 0.496391 Eh
Thermal correction to Gibbs Free Energy 0.396603 Eh
Sum of electronic and zero-point Energies -1769.663791 Eh
Sum of electronic and thermal Energies -1769.632502 Eh
Sum of electronic and thermal Enthalpies -1769.631558 Eh
Sum of electronic and thermal Free Energies -1769.731345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3454 -2.9468 -0.1228 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6707 -196.5323 -172.7540 -11.8481 -5.3593 -7.5268

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