GENERAL INFO

Title: 000290472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3OS
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: -1255.01026133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3960 -0.7129 -0.1740 0.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4938 -125.9985 -134.8812 5.9013 -0.1501 0.1908

JOB |

Energies

Energy Value Units
SCF Done: -1255.01025261 Eh
Zero-point correction 0.275564 Eh
Thermal correction to Energy 0.294252 Eh
Thermal correction to Enthalpy 0.295196 Eh
Thermal correction to Gibbs Free Energy 0.226827 Eh
Sum of electronic and zero-point Energies -1254.734689 Eh
Sum of electronic and thermal Energies -1254.716001 Eh
Sum of electronic and thermal Enthalpies -1254.715057 Eh
Sum of electronic and thermal Free Energies -1254.783425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3651 0.7425 0.0985 0.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3987 -125.4671 -134.7659 -6.3480 1.4197 -0.7750

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