GENERAL INFO

Title: 000248684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2S
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: -971.144423350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1460 2.3344 -0.0026 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9257 -100.4427 -91.0977 9.0663 -0.0121 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -971.144428494 Eh
Zero-point correction 0.208703 Eh
Thermal correction to Energy 0.221932 Eh
Thermal correction to Enthalpy 0.222876 Eh
Thermal correction to Gibbs Free Energy 0.166887 Eh
Sum of electronic and zero-point Energies -970.935726 Eh
Sum of electronic and thermal Energies -970.922497 Eh
Sum of electronic and thermal Enthalpies -970.921552 Eh
Sum of electronic and thermal Free Energies -970.977542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1286 2.3429 0.0045 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2138 -100.6306 -91.0978 -9.0657 -0.0187 -0.0154

Report data Creative Commons License
This HTML file Creative Commons License