GENERAL INFO

Title: 000200160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1225.31740524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9415 -0.6666 0.9381 2.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0334 -124.5909 -127.1720 4.8895 5.5226 2.5086

JOB |

Energies

Energy Value Units
SCF Done: -1225.31729849 Eh
Zero-point correction 0.345127 Eh
Thermal correction to Energy 0.364340 Eh
Thermal correction to Enthalpy 0.365285 Eh
Thermal correction to Gibbs Free Energy 0.296541 Eh
Sum of electronic and zero-point Energies -1224.972171 Eh
Sum of electronic and thermal Energies -1224.952958 Eh
Sum of electronic and thermal Enthalpies -1224.952014 Eh
Sum of electronic and thermal Free Energies -1225.020758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8386 0.9699 -0.8791 2.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8576 -123.3462 -126.5714 -4.2085 -4.9668 3.3489

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