GENERAL INFO

Title: 000142928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -764.878120545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2277 -2.1402 -0.9867 4.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6571 -68.6422 -68.2552 -5.9905 -3.1105 -0.4303

JOB |

Energies

Energy Value Units
SCF Done: -764.878180102 Eh
Zero-point correction 0.195829 Eh
Thermal correction to Energy 0.206414 Eh
Thermal correction to Enthalpy 0.207358 Eh
Thermal correction to Gibbs Free Energy 0.157193 Eh
Sum of electronic and zero-point Energies -764.682351 Eh
Sum of electronic and thermal Energies -764.671766 Eh
Sum of electronic and thermal Enthalpies -764.670822 Eh
Sum of electronic and thermal Free Energies -764.720987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5810 -1.4966 0.4498 4.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3474 -66.7144 -67.8829 2.0009 -0.8084 -0.3764

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