GENERAL INFO

Title: 000036141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -878.144191145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3878 -0.4795 1.1731 7.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1746 -77.0928 -74.4759 -0.7657 -3.4505 -0.7287

JOB |

Energies

Energy Value Units
SCF Done: -878.144127203 Eh
Zero-point correction 0.282053 Eh
Thermal correction to Energy 0.298365 Eh
Thermal correction to Enthalpy 0.299309 Eh
Thermal correction to Gibbs Free Energy 0.237360 Eh
Sum of electronic and zero-point Energies -877.862074 Eh
Sum of electronic and thermal Energies -877.845763 Eh
Sum of electronic and thermal Enthalpies -877.844818 Eh
Sum of electronic and thermal Free Energies -877.906767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1177 -5.2327 0.6139 8.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4865 -68.6286 -76.7571 -10.3447 -3.2969 0.2288

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