GENERAL INFO

Title: 000252878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3S
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: -1140.64181693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9106 1.0834 -0.0275 5.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4292 -118.8090 -115.5086 -4.3019 -0.3430 -0.0177

JOB |

Energies

Energy Value Units
SCF Done: -1140.64182550 Eh
Zero-point correction 0.245924 Eh
Thermal correction to Energy 0.261117 Eh
Thermal correction to Enthalpy 0.262061 Eh
Thermal correction to Gibbs Free Energy 0.202289 Eh
Sum of electronic and zero-point Energies -1140.395901 Eh
Sum of electronic and thermal Energies -1140.380709 Eh
Sum of electronic and thermal Enthalpies -1140.379765 Eh
Sum of electronic and thermal Free Energies -1140.439536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9409 -0.9364 0.0022 5.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3256 -118.1731 -115.5125 -3.9781 -0.0044 -0.0107

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