GENERAL INFO

Title: 000254074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O3S
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: -1329.07117950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7924 5.1566 2.1068 6.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3508 -121.1182 -136.9255 14.7626 1.6660 2.6005

JOB |

Energies

Energy Value Units
SCF Done: -1329.07114267 Eh
Zero-point correction 0.270397 Eh
Thermal correction to Energy 0.291253 Eh
Thermal correction to Enthalpy 0.292198 Eh
Thermal correction to Gibbs Free Energy 0.217772 Eh
Sum of electronic and zero-point Energies -1328.800746 Eh
Sum of electronic and thermal Energies -1328.779889 Eh
Sum of electronic and thermal Enthalpies -1328.778945 Eh
Sum of electronic and thermal Free Energies -1328.853370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1708 6.2943 1.0382 6.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3648 -127.3594 -137.0791 6.5643 2.6389 0.8874

Report data Creative Commons License
This HTML file Creative Commons License