GENERAL INFO

Title: 000195942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 3 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: -1030.71987141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7741 6.3384 0.7429 10.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3524 -77.5865 -96.4637 -13.7197 0.0586 2.9593

JOB |

Energies

Energy Value Units
SCF Done: -1030.71990976 Eh
Zero-point correction 0.255662 Eh
Thermal correction to Energy 0.272260 Eh
Thermal correction to Enthalpy 0.273205 Eh
Thermal correction to Gibbs Free Energy 0.210826 Eh
Sum of electronic and zero-point Energies -1030.464248 Eh
Sum of electronic and thermal Energies -1030.447649 Eh
Sum of electronic and thermal Enthalpies -1030.446705 Eh
Sum of electronic and thermal Free Energies -1030.509084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9692 7.9951 -2.2855 10.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2846 -87.7171 -97.0557 20.0346 -3.2597 0.1254

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