GENERAL INFO

Title: 000256761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2S2
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: -1140.82023492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2746 -0.5068 1.5981 1.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0680 -83.4952 -75.1524 7.4277 1.9878 -0.5631

JOB |

Energies

Energy Value Units
SCF Done: -1140.82022414 Eh
Zero-point correction 0.181131 Eh
Thermal correction to Energy 0.191652 Eh
Thermal correction to Enthalpy 0.192596 Eh
Thermal correction to Gibbs Free Energy 0.144100 Eh
Sum of electronic and zero-point Energies -1140.639093 Eh
Sum of electronic and thermal Energies -1140.628572 Eh
Sum of electronic and thermal Enthalpies -1140.627628 Eh
Sum of electronic and thermal Free Energies -1140.676125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3393 0.4263 1.6095 1.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4660 -81.0988 -75.1859 10.3281 -1.8244 0.1275

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