GENERAL INFO

Title: 000295583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2S2
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: -1410.79395577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3302 6.4768 1.3231 6.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1590 -136.2885 -110.8699 5.1260 2.3109 -8.1602

JOB |

Energies

Energy Value Units
SCF Done: -1410.79388612 Eh
Zero-point correction 0.286217 Eh
Thermal correction to Energy 0.302777 Eh
Thermal correction to Enthalpy 0.303721 Eh
Thermal correction to Gibbs Free Energy 0.241068 Eh
Sum of electronic and zero-point Energies -1410.507670 Eh
Sum of electronic and thermal Energies -1410.491109 Eh
Sum of electronic and thermal Enthalpies -1410.490165 Eh
Sum of electronic and thermal Free Energies -1410.552818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0142 6.2919 -0.4024 6.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0120 -128.9866 -108.8171 9.8799 1.4998 -0.1626

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