GENERAL INFO

Title: 000008982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8382
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: -1695.41483337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2121 -5.0899 3.7687 6.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7607 -165.0052 -189.8333 4.4026 1.7315 -5.4083

JOB |

Energies

Energy Value Units
SCF Done: -1695.41478707 Eh
Zero-point correction 0.394463 Eh
Thermal correction to Energy 0.422084 Eh
Thermal correction to Enthalpy 0.423028 Eh
Thermal correction to Gibbs Free Energy 0.333771 Eh
Sum of electronic and zero-point Energies -1695.020324 Eh
Sum of electronic and thermal Energies -1694.992703 Eh
Sum of electronic and thermal Enthalpies -1694.991759 Eh
Sum of electronic and thermal Free Energies -1695.081016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6456 5.3296 3.2354 6.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8283 -163.4361 -191.1446 6.6309 0.4541 2.8901

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