GENERAL INFO

Title: 000235509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NOS
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: -799.558057477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 3.0306 1.0314 3.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7456 -62.7863 -70.8177 0.5495 1.4071 -2.5960

JOB |

Energies

Energy Value Units
SCF Done: -799.558055972 Eh
Zero-point correction 0.144656 Eh
Thermal correction to Energy 0.155178 Eh
Thermal correction to Enthalpy 0.156122 Eh
Thermal correction to Gibbs Free Energy 0.108936 Eh
Sum of electronic and zero-point Energies -799.413400 Eh
Sum of electronic and thermal Energies -799.402878 Eh
Sum of electronic and thermal Enthalpies -799.401934 Eh
Sum of electronic and thermal Free Energies -799.449120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 3.0707 0.8004 3.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1106 -62.2317 -69.9186 1.2147 2.6098 -2.2947

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