GENERAL INFO

Title: 000008196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -955.536745726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0145 5.7241 -0.0663 6.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8148 -87.1099 -87.0082 -20.7670 -3.6801 1.0019

JOB |

Energies

Energy Value Units
SCF Done: -955.536755595 Eh
Zero-point correction 0.248820 Eh
Thermal correction to Energy 0.265720 Eh
Thermal correction to Enthalpy 0.266664 Eh
Thermal correction to Gibbs Free Energy 0.199329 Eh
Sum of electronic and zero-point Energies -955.287936 Eh
Sum of electronic and thermal Energies -955.271035 Eh
Sum of electronic and thermal Enthalpies -955.270091 Eh
Sum of electronic and thermal Free Energies -955.337427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7623 -5.8498 -0.0725 6.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0952 -88.9991 -86.8832 -21.0615 3.5969 -1.4434

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