GENERAL INFO

Title: 000090543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1160.81386055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2425 -5.4968 2.1056 6.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1931 -121.4224 -108.7041 -10.9998 -7.1858 3.0459

JOB |

Energies

Energy Value Units
SCF Done: -1160.81385641 Eh
Zero-point correction 0.257904 Eh
Thermal correction to Energy 0.276366 Eh
Thermal correction to Enthalpy 0.277310 Eh
Thermal correction to Gibbs Free Energy 0.209217 Eh
Sum of electronic and zero-point Energies -1160.555952 Eh
Sum of electronic and thermal Energies -1160.537491 Eh
Sum of electronic and thermal Enthalpies -1160.536546 Eh
Sum of electronic and thermal Free Energies -1160.604639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5516 -5.0660 2.8509 6.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7479 -118.8565 -110.9205 -13.7050 -3.4911 4.7073

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