GENERAL INFO

Title: 000191602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 6 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: -1878.25765913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6878 -7.1251 -5.9684 9.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0340 -219.8422 -201.0592 63.3681 22.4123 6.2027

JOB |

Energies

Energy Value Units
SCF Done: -1878.25772260 Eh
Zero-point correction 0.450180 Eh
Thermal correction to Energy 0.482966 Eh
Thermal correction to Enthalpy 0.483910 Eh
Thermal correction to Gibbs Free Energy 0.379720 Eh
Sum of electronic and zero-point Energies -1877.807543 Eh
Sum of electronic and thermal Energies -1877.774756 Eh
Sum of electronic and thermal Enthalpies -1877.773812 Eh
Sum of electronic and thermal Free Energies -1877.878002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5251 6.8970 3.1368 9.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8080 -172.8986 -202.8007 -55.7248 2.8915 23.9737

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