GENERAL INFO

Title: 000039709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26121
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: -1375.63193621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2834 3.0062 -0.3104 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7549 -131.3104 -145.9451 5.0551 7.8523 -2.4799

JOB |

Energies

Energy Value Units
SCF Done: -1375.63195735 Eh
Zero-point correction 0.349287 Eh
Thermal correction to Energy 0.373231 Eh
Thermal correction to Enthalpy 0.374175 Eh
Thermal correction to Gibbs Free Energy 0.293649 Eh
Sum of electronic and zero-point Energies -1375.282671 Eh
Sum of electronic and thermal Energies -1375.258727 Eh
Sum of electronic and thermal Enthalpies -1375.257782 Eh
Sum of electronic and thermal Free Energies -1375.338308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0113 3.1225 -0.0879 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2569 -130.8018 -146.4591 -3.5149 8.1339 1.1489

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