GENERAL INFO

Title: 000196920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1223.00444907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0608 -1.4460 -0.5088 3.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5581 -118.8363 -131.1074 8.4202 2.9043 -3.1733

JOB |

Energies

Energy Value Units
SCF Done: -1223.00441320 Eh
Zero-point correction 0.300800 Eh
Thermal correction to Energy 0.319002 Eh
Thermal correction to Enthalpy 0.319946 Eh
Thermal correction to Gibbs Free Energy 0.253344 Eh
Sum of electronic and zero-point Energies -1222.703613 Eh
Sum of electronic and thermal Energies -1222.685411 Eh
Sum of electronic and thermal Enthalpies -1222.684467 Eh
Sum of electronic and thermal Free Energies -1222.751070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1157 1.1558 -0.8180 3.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2033 -117.0441 -132.1585 6.7642 -4.8973 0.4145

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