GENERAL INFO

Title: 000162148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100329
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: -726.811688987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7623 -0.0809 -0.3817 0.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4263 -63.9301 -67.5279 -2.1344 4.0589 0.9013

JOB |

Energies

Energy Value Units
SCF Done: -726.811721322 Eh
Zero-point correction 0.187577 Eh
Thermal correction to Energy 0.198206 Eh
Thermal correction to Enthalpy 0.199150 Eh
Thermal correction to Gibbs Free Energy 0.150813 Eh
Sum of electronic and zero-point Energies -726.624144 Eh
Sum of electronic and thermal Energies -726.613515 Eh
Sum of electronic and thermal Enthalpies -726.612571 Eh
Sum of electronic and thermal Free Energies -726.660909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7313 -0.2206 0.3877 0.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9869 -64.3577 -65.6364 5.2982 -2.9279 1.4806

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