GENERAL INFO

Title: 000088892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 4 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: -1616.52083439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7317 2.8478 1.0682 4.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0437 -165.4144 -175.5141 7.3900 8.8050 -6.8090

JOB |

Energies

Energy Value Units
SCF Done: -1616.52086998 Eh
Zero-point correction 0.322170 Eh
Thermal correction to Energy 0.346417 Eh
Thermal correction to Enthalpy 0.347361 Eh
Thermal correction to Gibbs Free Energy 0.266746 Eh
Sum of electronic and zero-point Energies -1616.198700 Eh
Sum of electronic and thermal Energies -1616.174453 Eh
Sum of electronic and thermal Enthalpies -1616.173509 Eh
Sum of electronic and thermal Free Energies -1616.254124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4373 3.2873 0.7424 4.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7142 -165.7019 -172.4661 11.2060 9.4654 -6.7648

Report data Creative Commons License
This HTML file Creative Commons License