GENERAL INFO

Title: 000223187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N3O3S
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: -1481.29881993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3358 -7.5951 0.6941 7.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2152 -161.4737 -149.2772 50.5142 -0.8465 2.2643

JOB |

Energies

Energy Value Units
SCF Done: -1481.29882432 Eh
Zero-point correction 0.295662 Eh
Thermal correction to Energy 0.318094 Eh
Thermal correction to Enthalpy 0.319038 Eh
Thermal correction to Gibbs Free Energy 0.240696 Eh
Sum of electronic and zero-point Energies -1481.003162 Eh
Sum of electronic and thermal Energies -1480.980730 Eh
Sum of electronic and thermal Enthalpies -1480.979786 Eh
Sum of electronic and thermal Free Energies -1481.058128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3692 7.5891 0.6941 7.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0521 -159.7597 -149.2884 48.9231 0.7135 -2.2639

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