GENERAL INFO

Title: 000076840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 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: -1405.19617633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0938 4.6672 -4.9928 7.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6726 -133.2084 -143.7236 20.9654 -18.3949 2.9094

JOB |

Energies

Energy Value Units
SCF Done: -1405.19618969 Eh
Zero-point correction 0.283402 Eh
Thermal correction to Energy 0.304679 Eh
Thermal correction to Enthalpy 0.305624 Eh
Thermal correction to Gibbs Free Energy 0.231567 Eh
Sum of electronic and zero-point Energies -1404.912787 Eh
Sum of electronic and thermal Energies -1404.891510 Eh
Sum of electronic and thermal Enthalpies -1404.890566 Eh
Sum of electronic and thermal Free Energies -1404.964623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3736 3.1448 5.8698 7.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7224 -132.1177 -143.4734 -13.9470 -20.2106 0.3477

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