GENERAL INFO

Title: 000110001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1223.59350785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0404 -1.6275 0.3684 9.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8421 -107.4147 -120.9747 -6.1103 2.4486 -1.1488

JOB |

Energies

Energy Value Units
SCF Done: -1223.59351307 Eh
Zero-point correction 0.329480 Eh
Thermal correction to Energy 0.348118 Eh
Thermal correction to Enthalpy 0.349062 Eh
Thermal correction to Gibbs Free Energy 0.282682 Eh
Sum of electronic and zero-point Energies -1223.264033 Eh
Sum of electronic and thermal Energies -1223.245395 Eh
Sum of electronic and thermal Enthalpies -1223.244451 Eh
Sum of electronic and thermal Free Energies -1223.310831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1648 2.1158 -0.4545 8.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2577 -106.7922 -120.9225 8.5514 -2.8513 -1.4269

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