GENERAL INFO

Title: 000047753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 N 1 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: -1710.34698549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2888 -3.0637 4.9304 6.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3299 -168.7273 -179.7045 2.4536 12.1785 4.0694

JOB |

Energies

Energy Value Units
SCF Done: -1710.34696365 Eh
Zero-point correction 0.291486 Eh
Thermal correction to Energy 0.316259 Eh
Thermal correction to Enthalpy 0.317203 Eh
Thermal correction to Gibbs Free Energy 0.234990 Eh
Sum of electronic and zero-point Energies -1710.055478 Eh
Sum of electronic and thermal Energies -1710.030704 Eh
Sum of electronic and thermal Enthalpies -1710.029760 Eh
Sum of electronic and thermal Free Energies -1710.111973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2659 -1.7177 4.8333 6.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0721 -160.9302 -179.3059 -6.5891 -7.8741 9.6941

Report data Creative Commons License
This HTML file Creative Commons License