GENERAL INFO

Title: 000013441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -1046.37090268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5956 2.8133 -6.3253 7.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6564 -97.8033 -99.7357 -17.5834 20.5030 2.4070

JOB |

Energies

Energy Value Units
SCF Done: -1046.37086134 Eh
Zero-point correction 0.228752 Eh
Thermal correction to Energy 0.243768 Eh
Thermal correction to Enthalpy 0.244712 Eh
Thermal correction to Gibbs Free Energy 0.184035 Eh
Sum of electronic and zero-point Energies -1046.142109 Eh
Sum of electronic and thermal Energies -1046.127093 Eh
Sum of electronic and thermal Enthalpies -1046.126149 Eh
Sum of electronic and thermal Free Energies -1046.186827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9074 6.8200 -0.5706 7.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6884 -97.2188 -97.8021 22.2995 -10.3274 2.5331

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