GENERAL INFO

Title: 000248759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2S2
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: -1409.62551026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2011 -3.2145 3.8101 4.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0793 -115.2936 -128.9969 -4.7520 -3.3624 6.7888

JOB |

Energies

Energy Value Units
SCF Done: -1409.62540810 Eh
Zero-point correction 0.266875 Eh
Thermal correction to Energy 0.282204 Eh
Thermal correction to Enthalpy 0.283148 Eh
Thermal correction to Gibbs Free Energy 0.222683 Eh
Sum of electronic and zero-point Energies -1409.358534 Eh
Sum of electronic and thermal Energies -1409.343204 Eh
Sum of electronic and thermal Enthalpies -1409.342260 Eh
Sum of electronic and thermal Free Energies -1409.402725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1885 -4.4307 -0.6854 4.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2470 -122.6013 -115.2958 7.8818 -4.2133 1.0776

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