GENERAL INFO

Title: 000026157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -839.814822170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7855 0.8271 -0.2573 3.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4081 -66.3412 -81.2850 -0.9874 0.7491 -1.7326

JOB |

Energies

Energy Value Units
SCF Done: -839.814871749 Eh
Zero-point correction 0.184528 Eh
Thermal correction to Energy 0.195527 Eh
Thermal correction to Enthalpy 0.196472 Eh
Thermal correction to Gibbs Free Energy 0.147692 Eh
Sum of electronic and zero-point Energies -839.630344 Eh
Sum of electronic and thermal Energies -839.619344 Eh
Sum of electronic and thermal Enthalpies -839.618400 Eh
Sum of electronic and thermal Free Energies -839.667180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7757 0.8456 0.3072 3.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7292 -66.4335 -81.2391 0.8931 0.8347 1.9564

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