GENERAL INFO

Title: 000256559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O2S
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: -1392.61613701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1098 -3.4376 1.1757 3.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6203 -152.0164 -151.0888 17.5635 -1.7090 7.1662

JOB |

Energies

Energy Value Units
SCF Done: -1392.61609002 Eh
Zero-point correction 0.351486 Eh
Thermal correction to Energy 0.372669 Eh
Thermal correction to Enthalpy 0.373613 Eh
Thermal correction to Gibbs Free Energy 0.299735 Eh
Sum of electronic and zero-point Energies -1392.264604 Eh
Sum of electronic and thermal Energies -1392.243421 Eh
Sum of electronic and thermal Enthalpies -1392.242477 Eh
Sum of electronic and thermal Free Energies -1392.316355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1329 -3.4044 1.2481 3.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8034 -150.2083 -151.3884 17.1082 -1.7986 7.2157

Report data Creative Commons License
This HTML file Creative Commons License