GENERAL INFO

Title: 000085976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53899
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: -839.789279635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0897 4.1577 -0.7436 4.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9048 -81.7263 -76.8786 12.9246 0.8838 -2.8937

JOB |

Energies

Energy Value Units
SCF Done: -839.789234210 Eh
Zero-point correction 0.182808 Eh
Thermal correction to Energy 0.194935 Eh
Thermal correction to Enthalpy 0.195879 Eh
Thermal correction to Gibbs Free Energy 0.139809 Eh
Sum of electronic and zero-point Energies -839.606426 Eh
Sum of electronic and thermal Energies -839.594300 Eh
Sum of electronic and thermal Enthalpies -839.593356 Eh
Sum of electronic and thermal Free Energies -839.649425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2354 3.7450 0.0600 4.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9512 -72.4941 -78.2547 9.2123 4.1995 -2.8094

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