GENERAL INFO

Title: 000283869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12NPS2
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: -1693.72710194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 -4.4024 -1.5004 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0774 -131.7340 -119.1288 3.0243 -0.8397 0.3153

JOB |

Energies

Energy Value Units
SCF Done: -1693.72707937 Eh
Zero-point correction 0.215288 Eh
Thermal correction to Energy 0.230909 Eh
Thermal correction to Enthalpy 0.231854 Eh
Thermal correction to Gibbs Free Energy 0.170595 Eh
Sum of electronic and zero-point Energies -1693.511791 Eh
Sum of electronic and thermal Energies -1693.496170 Eh
Sum of electronic and thermal Enthalpies -1693.495226 Eh
Sum of electronic and thermal Free Energies -1693.556485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1072 -4.2510 -1.8928 4.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5915 -129.1168 -118.6406 4.7872 -0.6539 0.2033

Report data Creative Commons License
This HTML file Creative Commons License