GENERAL INFO

Title: 000286039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O3S
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: -1442.21849982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4518 -0.3746 2.9082 3.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3142 -141.5603 -144.2927 -11.7396 -7.3123 -4.1355

JOB |

Energies

Energy Value Units
SCF Done: -1442.21846844 Eh
Zero-point correction 0.270230 Eh
Thermal correction to Energy 0.290591 Eh
Thermal correction to Enthalpy 0.291535 Eh
Thermal correction to Gibbs Free Energy 0.218427 Eh
Sum of electronic and zero-point Energies -1441.948238 Eh
Sum of electronic and thermal Energies -1441.927877 Eh
Sum of electronic and thermal Enthalpies -1441.926933 Eh
Sum of electronic and thermal Free Energies -1442.000041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2207 -0.0184 -3.1105 3.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4646 -142.0793 -143.7882 13.6858 -2.6288 5.9844

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