GENERAL INFO

Title: 000116301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 4 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: -1297.33052288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6763 -1.3259 2.2827 4.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2186 -123.1642 -129.1452 4.1708 2.6058 1.1680

JOB |

Energies

Energy Value Units
SCF Done: -1297.33048567 Eh
Zero-point correction 0.310720 Eh
Thermal correction to Energy 0.332102 Eh
Thermal correction to Enthalpy 0.333046 Eh
Thermal correction to Gibbs Free Energy 0.258947 Eh
Sum of electronic and zero-point Energies -1297.019765 Eh
Sum of electronic and thermal Energies -1296.998384 Eh
Sum of electronic and thermal Enthalpies -1296.997440 Eh
Sum of electronic and thermal Free Energies -1297.071539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3380 -2.9996 0.5843 4.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4226 -127.2362 -125.8743 -1.1942 4.0306 3.1566

Report data Creative Commons License
This HTML file Creative Commons License