GENERAL INFO

Title: 000131768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1406.42313875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9972 -2.9592 0.6872 3.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6778 -109.4863 -158.1825 12.8648 8.4035 -21.8050

JOB |

Energies

Energy Value Units
SCF Done: -1406.42321797 Eh
Zero-point correction 0.304790 Eh
Thermal correction to Energy 0.326857 Eh
Thermal correction to Enthalpy 0.327801 Eh
Thermal correction to Gibbs Free Energy 0.250965 Eh
Sum of electronic and zero-point Energies -1406.118428 Eh
Sum of electronic and thermal Energies -1406.096361 Eh
Sum of electronic and thermal Enthalpies -1406.095417 Eh
Sum of electronic and thermal Free Energies -1406.172253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1969 -3.2883 0.9879 3.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0323 -106.8270 -149.0703 13.7607 16.4262 -23.5336

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