GENERAL INFO

Title: 000184701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 3 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: -1274.92932242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2293 3.2912 2.4007 4.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2541 -117.4431 -141.9798 1.8446 15.5135 -8.6398

JOB |

Energies

Energy Value Units
SCF Done: -1274.92934531 Eh
Zero-point correction 0.273946 Eh
Thermal correction to Energy 0.294771 Eh
Thermal correction to Enthalpy 0.295715 Eh
Thermal correction to Gibbs Free Energy 0.223637 Eh
Sum of electronic and zero-point Energies -1274.655399 Eh
Sum of electronic and thermal Energies -1274.634574 Eh
Sum of electronic and thermal Enthalpies -1274.633630 Eh
Sum of electronic and thermal Free Energies -1274.705708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2735 3.7261 -1.6415 4.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5172 -121.6710 -134.6692 -4.6084 16.0739 11.3604

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