GENERAL INFO

Title: 000072847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 4 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: -1497.27559200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8360 -1.4055 -3.5329 4.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3574 -126.1999 -161.6923 18.4274 16.1905 -1.5599

JOB |

Energies

Energy Value Units
SCF Done: -1497.27557573 Eh
Zero-point correction 0.280943 Eh
Thermal correction to Energy 0.303157 Eh
Thermal correction to Enthalpy 0.304101 Eh
Thermal correction to Gibbs Free Energy 0.226932 Eh
Sum of electronic and zero-point Energies -1496.994633 Eh
Sum of electronic and thermal Energies -1496.972419 Eh
Sum of electronic and thermal Enthalpies -1496.971475 Eh
Sum of electronic and thermal Free Energies -1497.048644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8188 1.5801 -3.4728 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9854 -124.5593 -161.6753 17.4919 -13.4218 4.3493

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