GENERAL INFO

Title: 000003936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1354.59228574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3116 -1.8524 1.0533 2.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0276 -146.5735 -136.0548 4.2817 -5.3565 1.3733

JOB |

Energies

Energy Value Units
SCF Done: -1354.59214306 Eh
Zero-point correction 0.343839 Eh
Thermal correction to Energy 0.365608 Eh
Thermal correction to Enthalpy 0.366552 Eh
Thermal correction to Gibbs Free Energy 0.289363 Eh
Sum of electronic and zero-point Energies -1354.248304 Eh
Sum of electronic and thermal Energies -1354.226535 Eh
Sum of electronic and thermal Enthalpies -1354.225591 Eh
Sum of electronic and thermal Free Energies -1354.302780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0899 -1.9548 -0.9009 2.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4784 -145.0651 -136.3802 -9.5056 -3.0278 -0.4555

Report data Creative Commons License
This HTML file Creative Commons License