GENERAL INFO

Title: 000074367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -992.291518213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7620 2.1861 -5.9216 6.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0464 -89.0152 -102.5960 -3.7193 2.9706 4.3465

JOB |

Energies

Energy Value Units
SCF Done: -992.291540378 Eh
Zero-point correction 0.232031 Eh
Thermal correction to Energy 0.247714 Eh
Thermal correction to Enthalpy 0.248658 Eh
Thermal correction to Gibbs Free Energy 0.188007 Eh
Sum of electronic and zero-point Energies -992.059509 Eh
Sum of electronic and thermal Energies -992.043827 Eh
Sum of electronic and thermal Enthalpies -992.042883 Eh
Sum of electronic and thermal Free Energies -992.103533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6101 -0.8337 -6.3219 6.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0233 -88.4944 -103.0865 -1.3631 -2.0833 -0.4623

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