GENERAL INFO

Title: 000000253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 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: -1122.95206181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7753 1.1199 -1.8655 4.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8485 -93.2770 -110.7362 -14.3498 17.1851 -1.8929

JOB |

Energies

Energy Value Units
SCF Done: -1122.95208902 Eh
Zero-point correction 0.258418 Eh
Thermal correction to Energy 0.275114 Eh
Thermal correction to Enthalpy 0.276058 Eh
Thermal correction to Gibbs Free Energy 0.210463 Eh
Sum of electronic and zero-point Energies -1122.693671 Eh
Sum of electronic and thermal Energies -1122.676975 Eh
Sum of electronic and thermal Enthalpies -1122.676031 Eh
Sum of electronic and thermal Free Energies -1122.741626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7768 0.4278 2.1333 4.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7496 -97.0332 -106.9004 8.0727 20.9810 6.8000

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