GENERAL INFO

Title: 000051078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32518
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: -839.789502382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6180 -1.8888 1.4660 3.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5792 -77.8940 -82.8105 -1.6703 0.6992 3.8049

JOB |

Energies

Energy Value Units
SCF Done: -839.789481265 Eh
Zero-point correction 0.181316 Eh
Thermal correction to Energy 0.192658 Eh
Thermal correction to Enthalpy 0.193602 Eh
Thermal correction to Gibbs Free Energy 0.143613 Eh
Sum of electronic and zero-point Energies -839.608165 Eh
Sum of electronic and thermal Energies -839.596823 Eh
Sum of electronic and thermal Enthalpies -839.595879 Eh
Sum of electronic and thermal Free Energies -839.645868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1388 -1.0018 -1.3108 3.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1119 -72.4245 -82.2612 -5.7772 2.5424 2.4000

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