GENERAL INFO

Title: 000139804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74170
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: -803.162163407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8259 5.1872 -1.8230 5.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2464 -74.4802 -70.7425 -4.7872 2.8135 1.0817

JOB |

Energies

Energy Value Units
SCF Done: -803.162146631 Eh
Zero-point correction 0.212207 Eh
Thermal correction to Energy 0.225688 Eh
Thermal correction to Enthalpy 0.226632 Eh
Thermal correction to Gibbs Free Energy 0.170974 Eh
Sum of electronic and zero-point Energies -802.949939 Eh
Sum of electronic and thermal Energies -802.936458 Eh
Sum of electronic and thermal Enthalpies -802.935514 Eh
Sum of electronic and thermal Free Energies -802.991173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1376 4.9969 2.0056 5.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7296 -73.7781 -70.8873 4.0961 2.5919 -1.1156

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