GENERAL INFO

Title: 000050853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 1 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: -933.296621214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9549 1.3816 3.1609 4.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1543 -82.0648 -85.4768 -5.8235 -0.2910 0.8106

JOB |

Energies

Energy Value Units
SCF Done: -933.296624583 Eh
Zero-point correction 0.219008 Eh
Thermal correction to Energy 0.233866 Eh
Thermal correction to Enthalpy 0.234810 Eh
Thermal correction to Gibbs Free Energy 0.174996 Eh
Sum of electronic and zero-point Energies -933.077616 Eh
Sum of electronic and thermal Energies -933.062758 Eh
Sum of electronic and thermal Enthalpies -933.061814 Eh
Sum of electronic and thermal Free Energies -933.121628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0456 -1.4903 3.0224 4.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5677 -82.0936 -86.1620 -6.1381 0.1353 -0.3499

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