GENERAL INFO

Title: 000152783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98542
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: -1330.02197311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6266 -5.3433 4.5849 7.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7675 -130.3462 -137.9296 1.3425 25.3884 -0.9659

JOB |

Energies

Energy Value Units
SCF Done: -1330.02197216 Eh
Zero-point correction 0.277987 Eh
Thermal correction to Energy 0.298348 Eh
Thermal correction to Enthalpy 0.299292 Eh
Thermal correction to Gibbs Free Energy 0.226632 Eh
Sum of electronic and zero-point Energies -1329.743985 Eh
Sum of electronic and thermal Energies -1329.723625 Eh
Sum of electronic and thermal Enthalpies -1329.722680 Eh
Sum of electronic and thermal Free Energies -1329.795340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6968 -5.2209 4.6691 7.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7497 -130.5086 -137.8354 5.1942 22.5949 -1.2102

Report data Creative Commons License
This HTML file Creative Commons License