GENERAL INFO

Title: 000080539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50646
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: -1403.94125017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0435 6.7767 0.9394 7.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1822 -132.2410 -141.5667 -27.9195 -3.0540 12.7925

JOB |

Energies

Energy Value Units
SCF Done: -1403.94126744 Eh
Zero-point correction 0.259002 Eh
Thermal correction to Energy 0.279945 Eh
Thermal correction to Enthalpy 0.280889 Eh
Thermal correction to Gibbs Free Energy 0.207516 Eh
Sum of electronic and zero-point Energies -1403.682266 Eh
Sum of electronic and thermal Energies -1403.661322 Eh
Sum of electronic and thermal Enthalpies -1403.660378 Eh
Sum of electronic and thermal Free Energies -1403.733751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8477 6.9568 1.3647 7.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2737 -111.3293 -150.0788 25.8525 4.9204 -8.1382

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