GENERAL INFO

Title: 000095531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -841.238827471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2069 1.4547 -2.1935 4.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8716 -82.5715 -76.1424 -6.3273 -0.6231 0.0452

JOB |

Energies

Energy Value Units
SCF Done: -841.238812996 Eh
Zero-point correction 0.220132 Eh
Thermal correction to Energy 0.232795 Eh
Thermal correction to Enthalpy 0.233739 Eh
Thermal correction to Gibbs Free Energy 0.181741 Eh
Sum of electronic and zero-point Energies -841.018681 Eh
Sum of electronic and thermal Energies -841.006018 Eh
Sum of electronic and thermal Enthalpies -841.005074 Eh
Sum of electronic and thermal Free Energies -841.057072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1278 0.8227 2.5986 4.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8450 -82.4216 -76.6415 6.5875 0.9477 -2.3102

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