GENERAL INFO

Title: 000197144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1279.46794999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6291 0.2285 0.9096 1.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8125 -129.0852 -141.8565 -1.0096 -1.4178 4.1400

JOB |

Energies

Energy Value Units
SCF Done: -1279.46800424 Eh
Zero-point correction 0.339881 Eh
Thermal correction to Energy 0.360770 Eh
Thermal correction to Enthalpy 0.361714 Eh
Thermal correction to Gibbs Free Energy 0.288677 Eh
Sum of electronic and zero-point Energies -1279.128124 Eh
Sum of electronic and thermal Energies -1279.107235 Eh
Sum of electronic and thermal Enthalpies -1279.106290 Eh
Sum of electronic and thermal Free Energies -1279.179327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6367 0.4161 0.8337 1.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0123 -127.7295 -142.9159 -1.9378 -0.7683 0.7500

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