GENERAL INFO

Title: 000134259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 O 1 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: -1138.41710284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9290 3.7041 -0.4983 4.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4127 -114.6787 -104.0361 0.9408 -24.9572 -12.5960

JOB |

Energies

Energy Value Units
SCF Done: -1138.41707743 Eh
Zero-point correction 0.214783 Eh
Thermal correction to Energy 0.230527 Eh
Thermal correction to Enthalpy 0.231471 Eh
Thermal correction to Gibbs Free Energy 0.170315 Eh
Sum of electronic and zero-point Energies -1138.202295 Eh
Sum of electronic and thermal Energies -1138.186551 Eh
Sum of electronic and thermal Enthalpies -1138.185607 Eh
Sum of electronic and thermal Free Energies -1138.246763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9457 -2.0893 3.0834 4.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1505 -120.6920 -97.6035 17.6889 17.3723 6.3430

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