GENERAL INFO

Title: 000291554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O4S2
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: -1916.16265869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7615 3.6426 2.9897 5.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7326 -178.0519 -156.3705 34.1907 18.5295 5.2204

JOB |

Energies

Energy Value Units
SCF Done: -1916.16263811 Eh
Zero-point correction 0.289730 Eh
Thermal correction to Energy 0.314630 Eh
Thermal correction to Enthalpy 0.315574 Eh
Thermal correction to Gibbs Free Energy 0.232068 Eh
Sum of electronic and zero-point Energies -1915.872908 Eh
Sum of electronic and thermal Energies -1915.848008 Eh
Sum of electronic and thermal Enthalpies -1915.847064 Eh
Sum of electronic and thermal Free Energies -1915.930570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7237 3.1073 3.5716 5.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1992 -170.2817 -162.3530 34.3600 19.9416 1.5340

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