GENERAL INFO

Title: 000240771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2S2
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: -1295.41080058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5016 0.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9556 -91.0013 -99.8843 -6.1521 -0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1295.41075623 Eh
Zero-point correction 0.246848 Eh
Thermal correction to Energy 0.261130 Eh
Thermal correction to Enthalpy 0.262074 Eh
Thermal correction to Gibbs Free Energy 0.203561 Eh
Sum of electronic and zero-point Energies -1295.163908 Eh
Sum of electronic and thermal Energies -1295.149626 Eh
Sum of electronic and thermal Enthalpies -1295.148682 Eh
Sum of electronic and thermal Free Energies -1295.207195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5016 0.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5296 -90.4284 -99.7693 -4.6948 0.0007 0.0001

Report data Creative Commons License
This HTML file Creative Commons License