GENERAL INFO

Title: 000128799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 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: -1695.46176090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9328 -1.8909 -4.3135 5.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6236 -148.7632 -169.4696 -13.0671 -7.0281 11.9076

JOB |

Energies

Energy Value Units
SCF Done: -1695.46154961 Eh
Zero-point correction 0.395414 Eh
Thermal correction to Energy 0.421780 Eh
Thermal correction to Enthalpy 0.422725 Eh
Thermal correction to Gibbs Free Energy 0.335531 Eh
Sum of electronic and zero-point Energies -1695.066136 Eh
Sum of electronic and thermal Energies -1695.039769 Eh
Sum of electronic and thermal Enthalpies -1695.038825 Eh
Sum of electronic and thermal Free Energies -1695.126019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2829 3.0452 -3.8727 5.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2576 -153.5964 -173.4945 -21.3253 5.2770 -6.3636

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