GENERAL INFO

Title: 000200278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120248
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: -839.799131336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8120 -2.1499 -1.7790 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3775 -63.6369 -84.4334 -4.7012 2.8729 -0.9757

JOB |

Energies

Energy Value Units
SCF Done: -839.799105792 Eh
Zero-point correction 0.184028 Eh
Thermal correction to Energy 0.195355 Eh
Thermal correction to Enthalpy 0.196300 Eh
Thermal correction to Gibbs Free Energy 0.145213 Eh
Sum of electronic and zero-point Energies -839.615077 Eh
Sum of electronic and thermal Energies -839.603750 Eh
Sum of electronic and thermal Enthalpies -839.602806 Eh
Sum of electronic and thermal Free Energies -839.653893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0576 1.6774 2.1246 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0472 -65.3254 -83.5209 6.3492 -1.5155 2.8560

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