GENERAL INFO

Title: 000186420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110450
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: -1375.42334759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3645 -2.3883 3.5922 4.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1090 -144.9318 -128.0215 18.7136 -3.2403 13.7439

JOB |

Energies

Energy Value Units
SCF Done: -1375.42337497 Eh
Zero-point correction 0.347774 Eh
Thermal correction to Energy 0.371273 Eh
Thermal correction to Enthalpy 0.372217 Eh
Thermal correction to Gibbs Free Energy 0.292352 Eh
Sum of electronic and zero-point Energies -1375.075601 Eh
Sum of electronic and thermal Energies -1375.052102 Eh
Sum of electronic and thermal Enthalpies -1375.051158 Eh
Sum of electronic and thermal Free Energies -1375.131023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3066 0.1446 -4.1256 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7664 -145.5162 -149.9892 -2.8507 -2.3767 -17.5065

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