GENERAL INFO

Title: 000182688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -1032.71351619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5929 1.9635 0.4502 3.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5869 -105.7923 -99.4935 0.3298 -1.4384 -3.0996

JOB |

Energies

Energy Value Units
SCF Done: -1032.71355097 Eh
Zero-point correction 0.274179 Eh
Thermal correction to Energy 0.289451 Eh
Thermal correction to Enthalpy 0.290395 Eh
Thermal correction to Gibbs Free Energy 0.229176 Eh
Sum of electronic and zero-point Energies -1032.439372 Eh
Sum of electronic and thermal Energies -1032.424100 Eh
Sum of electronic and thermal Enthalpies -1032.423156 Eh
Sum of electronic and thermal Free Energies -1032.484375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6827 0.5964 -1.7959 3.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7093 -98.3268 -106.7184 -1.3464 -1.7810 1.1885

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