GENERAL INFO

Title: 000109999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1260.36188554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6605 0.1598 -3.6354 6.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7273 -102.6414 -122.6154 16.6686 2.8561 -7.3536

JOB |

Energies

Energy Value Units
SCF Done: -1260.36184296 Eh
Zero-point correction 0.308601 Eh
Thermal correction to Energy 0.329071 Eh
Thermal correction to Enthalpy 0.330015 Eh
Thermal correction to Gibbs Free Energy 0.258079 Eh
Sum of electronic and zero-point Energies -1260.053242 Eh
Sum of electronic and thermal Energies -1260.032772 Eh
Sum of electronic and thermal Enthalpies -1260.031828 Eh
Sum of electronic and thermal Free Energies -1260.103764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8028 0.4278 3.0165 6.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0814 -102.0451 -123.3432 -16.8052 6.4095 5.6720

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