GENERAL INFO

Title: 000170847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -725.994889882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6366 0.5232 0.4830 0.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7462 -39.9350 -59.7515 0.9004 1.8225 0.9879

JOB |

Energies

Energy Value Units
SCF Done: -725.994944996 Eh
Zero-point correction 0.177408 Eh
Thermal correction to Energy 0.187678 Eh
Thermal correction to Enthalpy 0.188622 Eh
Thermal correction to Gibbs Free Energy 0.142214 Eh
Sum of electronic and zero-point Energies -725.817537 Eh
Sum of electronic and thermal Energies -725.807267 Eh
Sum of electronic and thermal Enthalpies -725.806323 Eh
Sum of electronic and thermal Free Energies -725.852731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2809 -0.4602 -0.6468 1.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5736 -39.8162 -59.7591 0.0354 -1.4627 1.3402

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