GENERAL INFO

Title: 000248346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2S
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: -1085.35437879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0917 2.0058 0.5189 2.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7169 -110.2643 -109.3525 -7.9011 -2.2608 -0.5303

JOB |

Energies

Energy Value Units
SCF Done: -1085.35437464 Eh
Zero-point correction 0.229014 Eh
Thermal correction to Energy 0.243839 Eh
Thermal correction to Enthalpy 0.244783 Eh
Thermal correction to Gibbs Free Energy 0.183687 Eh
Sum of electronic and zero-point Energies -1085.125361 Eh
Sum of electronic and thermal Energies -1085.110536 Eh
Sum of electronic and thermal Enthalpies -1085.109591 Eh
Sum of electronic and thermal Free Energies -1085.170688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0924 -2.0710 -0.0077 2.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8705 -110.6082 -109.1511 -8.4015 0.0126 0.1354

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