GENERAL INFO

Title: 000189840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 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: -1185.11621758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1739 0.3370 -2.3233 2.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5941 -134.0350 -110.3485 9.7924 -7.8609 -7.6963

JOB |

Energies

Energy Value Units
SCF Done: -1185.11624071 Eh
Zero-point correction 0.307874 Eh
Thermal correction to Energy 0.326332 Eh
Thermal correction to Enthalpy 0.327276 Eh
Thermal correction to Gibbs Free Energy 0.258455 Eh
Sum of electronic and zero-point Energies -1184.808367 Eh
Sum of electronic and thermal Energies -1184.789908 Eh
Sum of electronic and thermal Enthalpies -1184.788964 Eh
Sum of electronic and thermal Free Energies -1184.857786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4718 -0.4260 2.2667 2.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9318 -132.5046 -110.0632 -11.1572 -10.2033 -0.0515

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