GENERAL INFO

Title: 000139941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -801.734731306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0853 4.5013 -1.7414 4.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3244 -78.7438 -70.2915 7.4484 -4.0413 0.2103

JOB |

Energies

Energy Value Units
SCF Done: -801.734694917 Eh
Zero-point correction 0.177887 Eh
Thermal correction to Energy 0.188910 Eh
Thermal correction to Enthalpy 0.189854 Eh
Thermal correction to Gibbs Free Energy 0.140502 Eh
Sum of electronic and zero-point Energies -801.556808 Eh
Sum of electronic and thermal Energies -801.545785 Eh
Sum of electronic and thermal Enthalpies -801.544841 Eh
Sum of electronic and thermal Free Energies -801.594193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3376 -4.6651 1.1936 4.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0739 -73.5546 -73.2119 7.6921 -0.9473 4.1879

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