GENERAL INFO

Title: 000182334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 2 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: -1330.01647579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8375 0.4121 0.4846 6.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3189 -138.9042 -134.2491 -33.9070 5.7264 -0.7531

JOB |

Energies

Energy Value Units
SCF Done: -1330.01647334 Eh
Zero-point correction 0.278980 Eh
Thermal correction to Energy 0.299332 Eh
Thermal correction to Enthalpy 0.300276 Eh
Thermal correction to Gibbs Free Energy 0.225939 Eh
Sum of electronic and zero-point Energies -1329.737493 Eh
Sum of electronic and thermal Energies -1329.717142 Eh
Sum of electronic and thermal Enthalpies -1329.716197 Eh
Sum of electronic and thermal Free Energies -1329.790535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8296 0.0762 -0.7131 6.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2089 -136.8787 -137.8886 28.1257 -20.1816 3.0608

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