GENERAL INFO

Title: 000187629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 3 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: -1375.42082055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8105 0.4649 4.4442 4.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4295 -113.1464 -153.5183 -0.5239 -10.6592 3.2000

JOB |

Energies

Energy Value Units
SCF Done: -1375.42087284 Eh
Zero-point correction 0.347773 Eh
Thermal correction to Energy 0.371197 Eh
Thermal correction to Enthalpy 0.372142 Eh
Thermal correction to Gibbs Free Energy 0.292929 Eh
Sum of electronic and zero-point Energies -1375.073100 Eh
Sum of electronic and thermal Energies -1375.049675 Eh
Sum of electronic and thermal Enthalpies -1375.048731 Eh
Sum of electronic and thermal Free Energies -1375.127943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9546 -0.4980 4.6996 4.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3568 -134.2388 -153.4239 -13.0743 13.5402 0.8774

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