GENERAL INFO

Title: 000091679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1111.21094710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3805 0.2451 1.3128 2.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8622 -112.7187 -112.0524 -1.3260 2.9346 -1.7282

JOB |

Energies

Energy Value Units
SCF Done: -1111.21106646 Eh
Zero-point correction 0.329126 Eh
Thermal correction to Energy 0.347163 Eh
Thermal correction to Enthalpy 0.348107 Eh
Thermal correction to Gibbs Free Energy 0.282502 Eh
Sum of electronic and zero-point Energies -1110.881940 Eh
Sum of electronic and thermal Energies -1110.863904 Eh
Sum of electronic and thermal Enthalpies -1110.862960 Eh
Sum of electronic and thermal Free Energies -1110.928564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4168 0.1161 -1.2612 2.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2785 -112.1883 -112.6126 1.7814 2.5104 1.7126

Report data Creative Commons License
This HTML file Creative Commons License