GENERAL INFO

Title: 000165452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 3 O 6 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: -1863.81808423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3657 -4.7698 1.1297 5.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8314 -178.8314 -196.8620 -0.0265 11.3033 2.8520

JOB |

Energies

Energy Value Units
SCF Done: -1863.81808059 Eh
Zero-point correction 0.422000 Eh
Thermal correction to Energy 0.451527 Eh
Thermal correction to Enthalpy 0.452471 Eh
Thermal correction to Gibbs Free Energy 0.360390 Eh
Sum of electronic and zero-point Energies -1863.396081 Eh
Sum of electronic and thermal Energies -1863.366554 Eh
Sum of electronic and thermal Enthalpies -1863.365610 Eh
Sum of electronic and thermal Free Energies -1863.457690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1568 4.8748 0.8876 5.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2750 -179.6947 -197.6764 3.0538 -12.3073 -3.1681

Report data Creative Commons License
This HTML file Creative Commons License