GENERAL INFO

Title: 000179439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 2 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: -954.443166025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0963 1.4582 -0.3261 3.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3616 -94.5703 -84.9637 -0.3519 -1.0683 3.0707

JOB |

Energies

Energy Value Units
SCF Done: -954.443099678 Eh
Zero-point correction 0.231156 Eh
Thermal correction to Energy 0.245117 Eh
Thermal correction to Enthalpy 0.246061 Eh
Thermal correction to Gibbs Free Energy 0.189317 Eh
Sum of electronic and zero-point Energies -954.211943 Eh
Sum of electronic and thermal Energies -954.197982 Eh
Sum of electronic and thermal Enthalpies -954.197038 Eh
Sum of electronic and thermal Free Energies -954.253783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1300 1.4188 -0.0949 3.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0590 -95.1957 -84.0102 -0.1743 -1.9900 0.5861

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