GENERAL INFO

Title: 000078434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -727.991744677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6138 0.5165 0.5028 1.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3590 -63.1501 -64.9867 3.1752 5.5734 0.9505

JOB |

Energies

Energy Value Units
SCF Done: -727.991733984 Eh
Zero-point correction 0.209896 Eh
Thermal correction to Energy 0.220202 Eh
Thermal correction to Enthalpy 0.221146 Eh
Thermal correction to Gibbs Free Energy 0.173547 Eh
Sum of electronic and zero-point Energies -727.781838 Eh
Sum of electronic and thermal Energies -727.771532 Eh
Sum of electronic and thermal Enthalpies -727.770588 Eh
Sum of electronic and thermal Free Energies -727.818187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6109 0.4912 0.5365 1.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7914 -63.3210 -64.8743 2.7158 5.4498 1.0183

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