GENERAL INFO

Title: 000120905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1224.04252154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1234 -0.1126 0.9803 3.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3799 -121.8939 -125.5578 -0.9573 2.6391 -0.9044

JOB |

Energies

Energy Value Units
SCF Done: -1224.04251122 Eh
Zero-point correction 0.320192 Eh
Thermal correction to Energy 0.340517 Eh
Thermal correction to Enthalpy 0.341461 Eh
Thermal correction to Gibbs Free Energy 0.265746 Eh
Sum of electronic and zero-point Energies -1223.722319 Eh
Sum of electronic and thermal Energies -1223.701994 Eh
Sum of electronic and thermal Enthalpies -1223.701050 Eh
Sum of electronic and thermal Free Energies -1223.776765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1257 0.2837 -0.9364 3.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1154 -121.9405 -125.6439 1.5223 -2.6606 -0.4560

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