GENERAL INFO

Title: 000211753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16N2S
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: -745.204411719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3130 -1.4753 1.4951 2.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2285 -65.9413 -65.3141 6.7316 3.0123 0.5494

JOB |

Energies

Energy Value Units
SCF Done: -745.204416601 Eh
Zero-point correction 0.218030 Eh
Thermal correction to Energy 0.230833 Eh
Thermal correction to Enthalpy 0.231777 Eh
Thermal correction to Gibbs Free Energy 0.177458 Eh
Sum of electronic and zero-point Energies -744.986386 Eh
Sum of electronic and thermal Energies -744.973584 Eh
Sum of electronic and thermal Enthalpies -744.972640 Eh
Sum of electronic and thermal Free Energies -745.026958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3338 1.4957 1.4558 2.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9699 -65.7511 -65.4169 5.8189 -3.8854 -0.5830

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