GENERAL INFO

Title: 000285402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3OS
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: -1178.97155959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4488 -1.5000 1.8712 7.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8426 -122.5910 -117.4456 -13.5566 -2.0372 -1.4885

JOB |

Energies

Energy Value Units
SCF Done: -1178.97158020 Eh
Zero-point correction 0.264967 Eh
Thermal correction to Energy 0.283329 Eh
Thermal correction to Enthalpy 0.284273 Eh
Thermal correction to Gibbs Free Energy 0.215784 Eh
Sum of electronic and zero-point Energies -1178.706613 Eh
Sum of electronic and thermal Energies -1178.688251 Eh
Sum of electronic and thermal Enthalpies -1178.687307 Eh
Sum of electronic and thermal Free Energies -1178.755796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2049 -2.5416 1.6915 7.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2086 -117.1111 -123.8582 -2.1667 -9.2414 -0.4544

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