GENERAL INFO

Title: 000283172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N3OS
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: -1329.93851404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0631 2.0119 0.0009 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9073 -139.0440 -136.9252 -6.5840 -0.0002 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1329.93851391 Eh
Zero-point correction 0.266448 Eh
Thermal correction to Energy 0.285130 Eh
Thermal correction to Enthalpy 0.286074 Eh
Thermal correction to Gibbs Free Energy 0.214890 Eh
Sum of electronic and zero-point Energies -1329.672066 Eh
Sum of electronic and thermal Energies -1329.653384 Eh
Sum of electronic and thermal Enthalpies -1329.652440 Eh
Sum of electronic and thermal Free Energies -1329.723624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0621 -2.0119 0.0009 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9164 -139.0653 -136.9252 -6.8206 0.0003 0.0040

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