GENERAL INFO

Title: 000213684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2S2
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: -1180.06921553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8157 1.8160 -0.4199 4.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5001 -83.8372 -83.4241 -5.5518 1.4822 -1.1082

JOB |

Energies

Energy Value Units
SCF Done: -1180.06909941 Eh
Zero-point correction 0.205068 Eh
Thermal correction to Energy 0.217541 Eh
Thermal correction to Enthalpy 0.218485 Eh
Thermal correction to Gibbs Free Energy 0.166061 Eh
Sum of electronic and zero-point Energies -1179.864031 Eh
Sum of electronic and thermal Energies -1179.851558 Eh
Sum of electronic and thermal Enthalpies -1179.850614 Eh
Sum of electronic and thermal Free Energies -1179.903039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8658 -1.7525 0.1473 4.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4711 -82.9355 -83.9741 4.8944 -0.3729 -0.7543

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