GENERAL INFO

Title: 000137978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1240.18081125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3192 3.4516 -1.5565 3.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8647 -128.3549 -133.1796 8.3104 -3.3676 6.1326

JOB |

Energies

Energy Value Units
SCF Done: -1240.18079790 Eh
Zero-point correction 0.310553 Eh
Thermal correction to Energy 0.329934 Eh
Thermal correction to Enthalpy 0.330878 Eh
Thermal correction to Gibbs Free Energy 0.261635 Eh
Sum of electronic and zero-point Energies -1239.870245 Eh
Sum of electronic and thermal Energies -1239.850864 Eh
Sum of electronic and thermal Enthalpies -1239.849920 Eh
Sum of electronic and thermal Free Energies -1239.919163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6532 3.0206 2.2106 3.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4164 -127.3584 -133.7753 -6.0350 -4.9121 -4.0843

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