GENERAL INFO

Title: 000130400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1806.93300267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8861 -9.4010 4.6968 10.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4234 -189.3450 -183.8296 1.1469 -4.3123 22.0783

JOB |

Energies

Energy Value Units
SCF Done: -1806.93293250 Eh
Zero-point correction 0.445126 Eh
Thermal correction to Energy 0.476688 Eh
Thermal correction to Enthalpy 0.477633 Eh
Thermal correction to Gibbs Free Energy 0.378876 Eh
Sum of electronic and zero-point Energies -1806.487806 Eh
Sum of electronic and thermal Energies -1806.456244 Eh
Sum of electronic and thermal Enthalpies -1806.455300 Eh
Sum of electronic and thermal Free Energies -1806.554057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5445 3.1271 5.9998 10.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8897 -186.5881 -189.5229 -8.0617 17.5165 -10.2403

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