GENERAL INFO

Title: 000005830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 S 2
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: -1142.02082029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4563 2.4828 2.4160 3.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0256 -78.6999 -78.6810 -4.1192 -4.7375 -1.6361

JOB |

Energies

Energy Value Units
SCF Done: -1142.02089796 Eh
Zero-point correction 0.198398 Eh
Thermal correction to Energy 0.212415 Eh
Thermal correction to Enthalpy 0.213359 Eh
Thermal correction to Gibbs Free Energy 0.156331 Eh
Sum of electronic and zero-point Energies -1141.822500 Eh
Sum of electronic and thermal Energies -1141.808483 Eh
Sum of electronic and thermal Enthalpies -1141.807539 Eh
Sum of electronic and thermal Free Energies -1141.864567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0390 -3.0213 1.7531 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6411 -80.8842 -76.8743 -3.3268 1.5739 0.9441

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