GENERAL INFO

Title: 000036098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -725.623953435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3944 0.9535 0.0401 1.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5332 -62.0238 -63.5865 -3.6405 1.2168 -0.4768

JOB |

Energies

Energy Value Units
SCF Done: -725.623979158 Eh
Zero-point correction 0.163611 Eh
Thermal correction to Energy 0.174308 Eh
Thermal correction to Enthalpy 0.175252 Eh
Thermal correction to Gibbs Free Energy 0.126853 Eh
Sum of electronic and zero-point Energies -725.460368 Eh
Sum of electronic and thermal Energies -725.449672 Eh
Sum of electronic and thermal Enthalpies -725.448727 Eh
Sum of electronic and thermal Free Energies -725.497126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2645 0.9883 0.1425 1.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5517 -61.1708 -63.7040 -4.6634 0.6564 -0.4099

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