GENERAL INFO

Title: 000207278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NS
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: -725.613920656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0926 0.5529 0.0001 2.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1663 -58.4539 -63.9676 -3.5830 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -725.613916134 Eh
Zero-point correction 0.163473 Eh
Thermal correction to Energy 0.173051 Eh
Thermal correction to Enthalpy 0.173996 Eh
Thermal correction to Gibbs Free Energy 0.128094 Eh
Sum of electronic and zero-point Energies -725.450444 Eh
Sum of electronic and thermal Energies -725.440865 Eh
Sum of electronic and thermal Enthalpies -725.439921 Eh
Sum of electronic and thermal Free Energies -725.485823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1250 0.4119 0.0001 2.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9231 -58.8095 -63.9677 -4.2882 0.0002 -0.0004

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