GENERAL INFO

Title: 000231890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2OS
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: -1166.46691319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6832 -2.9475 -0.8954 3.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5818 -123.3463 -118.6416 0.5399 -7.5774 1.0100

JOB |

Energies

Energy Value Units
SCF Done: -1166.46684213 Eh
Zero-point correction 0.343731 Eh
Thermal correction to Energy 0.364008 Eh
Thermal correction to Enthalpy 0.364952 Eh
Thermal correction to Gibbs Free Energy 0.289998 Eh
Sum of electronic and zero-point Energies -1166.123111 Eh
Sum of electronic and thermal Energies -1166.102834 Eh
Sum of electronic and thermal Enthalpies -1166.101890 Eh
Sum of electronic and thermal Free Energies -1166.176844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 2.8590 -1.3126 3.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2235 -122.3221 -119.5440 1.9852 7.5224 0.7150

Report data Creative Commons License
This HTML file Creative Commons License