GENERAL INFO

Title: 000231368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O2S
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: -1330.03907440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8598 3.7037 -2.8950 8.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5594 -117.5728 -144.9702 0.2064 20.8355 4.6866

JOB |

Energies

Energy Value Units
SCF Done: -1330.03910841 Eh
Zero-point correction 0.279074 Eh
Thermal correction to Energy 0.299305 Eh
Thermal correction to Enthalpy 0.300250 Eh
Thermal correction to Gibbs Free Energy 0.229153 Eh
Sum of electronic and zero-point Energies -1329.760034 Eh
Sum of electronic and thermal Energies -1329.739803 Eh
Sum of electronic and thermal Enthalpies -1329.738859 Eh
Sum of electronic and thermal Free Energies -1329.809956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0160 -3.3909 2.9038 8.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1305 -117.4607 -144.9075 -2.9413 -20.1627 3.3661

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