GENERAL INFO

Title: 000038232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -803.105255728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1667 0.7891 1.0693 1.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5487 -67.6899 -70.3935 -6.1179 -0.6955 -1.2941

JOB |

Energies

Energy Value Units
SCF Done: -803.105257730 Eh
Zero-point correction 0.210165 Eh
Thermal correction to Energy 0.223670 Eh
Thermal correction to Enthalpy 0.224614 Eh
Thermal correction to Gibbs Free Energy 0.170543 Eh
Sum of electronic and zero-point Energies -802.895093 Eh
Sum of electronic and thermal Energies -802.881588 Eh
Sum of electronic and thermal Enthalpies -802.880644 Eh
Sum of electronic and thermal Free Energies -802.934715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1682 0.9689 0.9094 1.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0810 -67.9755 -70.0837 -5.7878 0.5243 -1.3039

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