GENERAL INFO

Title: 000095702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 S 1
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: -725.580351291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0384 0.0358 -0.1929 1.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6474 -62.6645 -63.4184 1.8190 -1.7878 -1.0628

JOB |

Energies

Energy Value Units
SCF Done: -725.580348104 Eh
Zero-point correction 0.164307 Eh
Thermal correction to Energy 0.174071 Eh
Thermal correction to Enthalpy 0.175016 Eh
Thermal correction to Gibbs Free Energy 0.128678 Eh
Sum of electronic and zero-point Energies -725.416041 Eh
Sum of electronic and thermal Energies -725.406277 Eh
Sum of electronic and thermal Enthalpies -725.405333 Eh
Sum of electronic and thermal Free Energies -725.451670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0483 0.0250 0.1334 1.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9740 -61.4157 -64.1163 -2.8778 -0.8746 0.4198

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