GENERAL INFO

Title: 000016093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1087.93413966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5078 -2.2848 0.8371 3.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2854 -111.8130 -112.0452 5.8673 -6.1265 1.0765

JOB |

Energies

Energy Value Units
SCF Done: -1087.93415294 Eh
Zero-point correction 0.286243 Eh
Thermal correction to Energy 0.304118 Eh
Thermal correction to Enthalpy 0.305062 Eh
Thermal correction to Gibbs Free Energy 0.236414 Eh
Sum of electronic and zero-point Energies -1087.647910 Eh
Sum of electronic and thermal Energies -1087.630035 Eh
Sum of electronic and thermal Enthalpies -1087.629091 Eh
Sum of electronic and thermal Free Energies -1087.697739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5270 2.3966 0.2849 3.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7377 -111.6783 -111.7462 8.0677 3.0222 -1.0303

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