GENERAL INFO

Title: 000097650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -991.280214129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5519 1.8388 -0.5468 1.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2713 -87.2333 -91.8599 2.1700 -5.2695 5.1063

JOB |

Energies

Energy Value Units
SCF Done: -991.280194339 Eh
Zero-point correction 0.213461 Eh
Thermal correction to Energy 0.228101 Eh
Thermal correction to Enthalpy 0.229045 Eh
Thermal correction to Gibbs Free Energy 0.168775 Eh
Sum of electronic and zero-point Energies -991.066734 Eh
Sum of electronic and thermal Energies -991.052094 Eh
Sum of electronic and thermal Enthalpies -991.051149 Eh
Sum of electronic and thermal Free Energies -991.111419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5096 1.8560 0.5297 1.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9902 -86.2900 -92.1929 -2.2951 -5.2889 -4.8797

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