GENERAL INFO

Title: 000096195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 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: -801.987515078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7923 1.1658 0.1231 3.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7194 -72.0790 -68.4460 -2.5944 1.7027 -0.2050

JOB |

Energies

Energy Value Units
SCF Done: -801.987566165 Eh
Zero-point correction 0.194098 Eh
Thermal correction to Energy 0.204988 Eh
Thermal correction to Enthalpy 0.205933 Eh
Thermal correction to Gibbs Free Energy 0.156759 Eh
Sum of electronic and zero-point Energies -801.793468 Eh
Sum of electronic and thermal Energies -801.782578 Eh
Sum of electronic and thermal Enthalpies -801.781634 Eh
Sum of electronic and thermal Free Energies -801.830807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6875 -1.3786 -0.2173 3.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2696 -72.7334 -68.3152 1.7100 -1.8107 -0.2507

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