GENERAL INFO

Title: 000077306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 O 3 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: -1403.94223213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5820 -2.1891 0.0228 11.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6064 -142.0637 -134.4623 5.7345 -14.3107 12.3844

JOB |

Energies

Energy Value Units
SCF Done: -1403.94225333 Eh
Zero-point correction 0.259271 Eh
Thermal correction to Energy 0.280089 Eh
Thermal correction to Enthalpy 0.281033 Eh
Thermal correction to Gibbs Free Energy 0.207949 Eh
Sum of electronic and zero-point Energies -1403.682983 Eh
Sum of electronic and thermal Energies -1403.662165 Eh
Sum of electronic and thermal Enthalpies -1403.661221 Eh
Sum of electronic and thermal Free Energies -1403.734304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5894 -1.6003 1.4325 11.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1195 -125.2354 -150.2185 -7.5835 -12.3973 1.4581

Report data Creative Commons License
This HTML file Creative Commons License