GENERAL INFO

Title: 000146673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -745.202854025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0143 0.6124 -2.8265 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2422 -66.0106 -63.5289 1.4397 3.0704 2.4216

JOB |

Energies

Energy Value Units
SCF Done: -745.202846696 Eh
Zero-point correction 0.217824 Eh
Thermal correction to Energy 0.230690 Eh
Thermal correction to Enthalpy 0.231634 Eh
Thermal correction to Gibbs Free Energy 0.176929 Eh
Sum of electronic and zero-point Energies -744.985022 Eh
Sum of electronic and thermal Energies -744.972157 Eh
Sum of electronic and thermal Enthalpies -744.971213 Eh
Sum of electronic and thermal Free Energies -745.025918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0324 -0.4082 2.8503 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2085 -65.6356 -64.0536 -1.6742 -1.4192 2.7675

Report data Creative Commons License
This HTML file Creative Commons License