GENERAL INFO

Title: 000202501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1368.06560604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4290 2.8412 -6.9226 7.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9104 -154.4172 -136.1184 -3.8917 -2.3983 10.6671

JOB |

Energies

Energy Value Units
SCF Done: -1368.06549619 Eh
Zero-point correction 0.284508 Eh
Thermal correction to Energy 0.305063 Eh
Thermal correction to Enthalpy 0.306007 Eh
Thermal correction to Gibbs Free Energy 0.232980 Eh
Sum of electronic and zero-point Energies -1367.780988 Eh
Sum of electronic and thermal Energies -1367.760433 Eh
Sum of electronic and thermal Enthalpies -1367.759489 Eh
Sum of electronic and thermal Free Energies -1367.832516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7307 3.9433 6.2851 7.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9322 -153.1151 -136.2848 -6.8803 -5.1811 -7.5164

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