GENERAL INFO

Title: 000141351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 S 1
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: -742.821404818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2321 3.0532 -1.6735 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0948 -61.9919 -64.8785 -8.1460 0.4784 0.3809

JOB |

Energies

Energy Value Units
SCF Done: -742.821424834 Eh
Zero-point correction 0.174840 Eh
Thermal correction to Energy 0.186412 Eh
Thermal correction to Enthalpy 0.187356 Eh
Thermal correction to Gibbs Free Energy 0.134001 Eh
Sum of electronic and zero-point Energies -742.646585 Eh
Sum of electronic and thermal Energies -742.635013 Eh
Sum of electronic and thermal Enthalpies -742.634069 Eh
Sum of electronic and thermal Free Energies -742.687424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9195 2.4704 1.0520 4.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1219 -58.0294 -64.7974 3.8445 -1.2493 -0.2660

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