GENERAL INFO

Title: 000003861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 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: -689.945491654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0401 1.6599 0.5353 1.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5647 -58.0304 -57.1249 -6.3754 -3.9757 -2.3205

JOB |

Energies

Energy Value Units
SCF Done: -689.945461032 Eh
Zero-point correction 0.200913 Eh
Thermal correction to Energy 0.212252 Eh
Thermal correction to Enthalpy 0.213196 Eh
Thermal correction to Gibbs Free Energy 0.163372 Eh
Sum of electronic and zero-point Energies -689.744548 Eh
Sum of electronic and thermal Energies -689.733209 Eh
Sum of electronic and thermal Enthalpies -689.732265 Eh
Sum of electronic and thermal Free Energies -689.782089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2922 1.6128 0.5981 1.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8333 -55.8409 -57.5989 -3.6815 -4.6752 -1.7465

Report data Creative Commons License
This HTML file Creative Commons License