GENERAL INFO

Title: 000268635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NOS
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: -837.614330547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5509 3.0858 0.0027 4.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6975 -70.5635 -74.0817 13.2924 0.0130 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -837.614332134 Eh
Zero-point correction 0.150772 Eh
Thermal correction to Energy 0.161311 Eh
Thermal correction to Enthalpy 0.162255 Eh
Thermal correction to Gibbs Free Energy 0.112589 Eh
Sum of electronic and zero-point Energies -837.463560 Eh
Sum of electronic and thermal Energies -837.453021 Eh
Sum of electronic and thermal Enthalpies -837.452077 Eh
Sum of electronic and thermal Free Energies -837.501743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5284 3.1043 0.0089 4.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5772 -70.2064 -74.0818 12.4405 0.0286 -0.0157

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