GENERAL INFO

Title: 000020706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13663
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: -801.724350767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7442 -1.2597 -2.2283 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0022 -71.5562 -74.0622 -3.8698 -3.2143 -4.0312

JOB |

Energies

Energy Value Units
SCF Done: -801.724348049 Eh
Zero-point correction 0.179231 Eh
Thermal correction to Energy 0.189183 Eh
Thermal correction to Enthalpy 0.190128 Eh
Thermal correction to Gibbs Free Energy 0.142935 Eh
Sum of electronic and zero-point Energies -801.545117 Eh
Sum of electronic and thermal Energies -801.535165 Eh
Sum of electronic and thermal Enthalpies -801.534221 Eh
Sum of electronic and thermal Free Energies -801.581413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6069 1.4540 2.1501 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9145 -71.6941 -72.7330 4.2117 2.9374 -3.5575

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