GENERAL INFO

Title: 000120858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92815
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: -1225.23099256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0398 1.0288 -1.6346 1.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7094 -122.9069 -127.4582 -0.0530 -1.7967 -5.0073

JOB |

Energies

Energy Value Units
SCF Done: -1225.23094233 Eh
Zero-point correction 0.339393 Eh
Thermal correction to Energy 0.361731 Eh
Thermal correction to Enthalpy 0.362676 Eh
Thermal correction to Gibbs Free Energy 0.283102 Eh
Sum of electronic and zero-point Energies -1224.891549 Eh
Sum of electronic and thermal Energies -1224.869211 Eh
Sum of electronic and thermal Enthalpies -1224.868267 Eh
Sum of electronic and thermal Free Energies -1224.947840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2439 -1.2547 -1.4481 1.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9005 -121.6668 -128.8737 0.7832 1.3320 4.0644

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