GENERAL INFO

Title: 000254570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3S
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: -1101.41377837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7377 -2.5692 -0.3238 3.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3548 -98.3100 -119.4787 3.4436 0.2806 -0.0667

JOB |

Energies

Energy Value Units
SCF Done: -1101.41378717 Eh
Zero-point correction 0.218227 Eh
Thermal correction to Energy 0.232591 Eh
Thermal correction to Enthalpy 0.233535 Eh
Thermal correction to Gibbs Free Energy 0.175175 Eh
Sum of electronic and zero-point Energies -1101.195561 Eh
Sum of electronic and thermal Energies -1101.181196 Eh
Sum of electronic and thermal Enthalpies -1101.180252 Eh
Sum of electronic and thermal Free Energies -1101.238612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8099 2.5233 -0.2879 3.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8057 -97.9889 -119.4998 3.4878 -0.0742 0.4119

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