GENERAL INFO

Title: 000124145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1201.11737131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1597 5.8725 -1.4313 6.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6163 -125.1944 -121.8435 14.6031 2.2040 -12.4510

JOB |

Energies

Energy Value Units
SCF Done: -1201.11731277 Eh
Zero-point correction 0.293171 Eh
Thermal correction to Energy 0.313575 Eh
Thermal correction to Enthalpy 0.314520 Eh
Thermal correction to Gibbs Free Energy 0.243444 Eh
Sum of electronic and zero-point Energies -1200.824142 Eh
Sum of electronic and thermal Energies -1200.803737 Eh
Sum of electronic and thermal Enthalpies -1200.802793 Eh
Sum of electronic and thermal Free Energies -1200.873869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5168 -3.9399 -3.8332 6.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2646 -142.0622 -114.6626 2.6233 7.1715 1.7005

Report data Creative Commons License
This HTML file Creative Commons License