GENERAL INFO

Title: 000218555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129439
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: -767.259891103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8622 1.0752 -1.4726 2.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1332 -70.7754 -74.1580 -4.6299 3.9948 4.5415

JOB |

Energies

Energy Value Units
SCF Done: -767.259751791 Eh
Zero-point correction 0.239566 Eh
Thermal correction to Energy 0.251611 Eh
Thermal correction to Enthalpy 0.252555 Eh
Thermal correction to Gibbs Free Energy 0.201366 Eh
Sum of electronic and zero-point Energies -767.020186 Eh
Sum of electronic and thermal Energies -767.008141 Eh
Sum of electronic and thermal Enthalpies -767.007196 Eh
Sum of electronic and thermal Free Energies -767.058386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5733 -1.3068 1.4253 2.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4951 -69.8293 -72.3784 5.7069 -4.4431 3.4879

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