GENERAL INFO

Title: 000253452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N3PS2
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: -1807.75225595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6760 -0.3766 0.0414 2.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4158 -126.6084 -138.8876 -1.4388 -1.8632 -6.7940

JOB |

Energies

Energy Value Units
SCF Done: -1807.75209010 Eh
Zero-point correction 0.311018 Eh
Thermal correction to Energy 0.332001 Eh
Thermal correction to Enthalpy 0.332945 Eh
Thermal correction to Gibbs Free Energy 0.254971 Eh
Sum of electronic and zero-point Energies -1807.441072 Eh
Sum of electronic and thermal Energies -1807.420089 Eh
Sum of electronic and thermal Enthalpies -1807.419145 Eh
Sum of electronic and thermal Free Energies -1807.497119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6643 -0.2719 -0.3615 2.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4252 -128.9333 -136.7055 0.1352 -1.9000 8.2473

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