GENERAL INFO

Title: 000218690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NS
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: -767.263059528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1412 -2.1139 -0.1089 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1177 -75.0217 -68.3450 9.4734 2.4001 -0.5545

JOB |

Energies

Energy Value Units
SCF Done: -767.263061577 Eh
Zero-point correction 0.239884 Eh
Thermal correction to Energy 0.252038 Eh
Thermal correction to Enthalpy 0.252982 Eh
Thermal correction to Gibbs Free Energy 0.200330 Eh
Sum of electronic and zero-point Energies -767.023178 Eh
Sum of electronic and thermal Energies -767.011023 Eh
Sum of electronic and thermal Enthalpies -767.010079 Eh
Sum of electronic and thermal Free Energies -767.062732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 2.0921 0.3529 2.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5667 -73.0121 -68.4740 9.5562 -0.2049 -1.3389

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