GENERAL INFO

Title: 000117532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1691.70949523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1904 2.6750 -1.3973 3.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2521 -174.8603 -178.1947 -2.5343 -5.4502 13.4702

JOB |

Energies

Energy Value Units
SCF Done: -1691.70950125 Eh
Zero-point correction 0.326149 Eh
Thermal correction to Energy 0.351649 Eh
Thermal correction to Enthalpy 0.352593 Eh
Thermal correction to Gibbs Free Energy 0.268971 Eh
Sum of electronic and zero-point Energies -1691.383352 Eh
Sum of electronic and thermal Energies -1691.357852 Eh
Sum of electronic and thermal Enthalpies -1691.356908 Eh
Sum of electronic and thermal Free Energies -1691.440530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1002 -2.6796 1.4603 3.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1402 -173.0031 -179.3806 1.8807 5.0760 12.8184

Report data Creative Commons License
This HTML file Creative Commons License