GENERAL INFO

Title: 000066804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1161.97295042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2807 -3.0880 5.4711 8.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1337 -103.7053 -115.4712 8.4486 -6.1367 9.8656

JOB |

Energies

Energy Value Units
SCF Done: -1161.97295654 Eh
Zero-point correction 0.280139 Eh
Thermal correction to Energy 0.300007 Eh
Thermal correction to Enthalpy 0.300951 Eh
Thermal correction to Gibbs Free Energy 0.230827 Eh
Sum of electronic and zero-point Energies -1161.692818 Eh
Sum of electronic and thermal Energies -1161.672949 Eh
Sum of electronic and thermal Enthalpies -1161.672005 Eh
Sum of electronic and thermal Free Energies -1161.742130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4116 0.7319 -6.1050 8.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2587 -99.0605 -121.6648 -4.6155 9.3718 1.7294

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