GENERAL INFO

Title: 000081257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -726.785674202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3138 -0.4331 -0.0206 5.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8698 -65.0946 -63.1767 -4.9814 -0.1263 -0.0209

JOB |

Energies

Energy Value Units
SCF Done: -726.785673383 Eh
Zero-point correction 0.185611 Eh
Thermal correction to Energy 0.197596 Eh
Thermal correction to Enthalpy 0.198540 Eh
Thermal correction to Gibbs Free Energy 0.145694 Eh
Sum of electronic and zero-point Energies -726.600062 Eh
Sum of electronic and thermal Energies -726.588078 Eh
Sum of electronic and thermal Enthalpies -726.587133 Eh
Sum of electronic and thermal Free Energies -726.639980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2951 -0.6222 0.0021 5.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7799 -65.6330 -63.1762 6.5186 -0.0038 0.0018

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