GENERAL INFO

Title: 000116815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 S 1
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: -1160.18841913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5931 0.5094 0.2056 6.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0429 -114.6735 -124.8182 -2.0352 -0.5909 0.3516

JOB |

Energies

Energy Value Units
SCF Done: -1160.18840281 Eh
Zero-point correction 0.296407 Eh
Thermal correction to Energy 0.315901 Eh
Thermal correction to Enthalpy 0.316846 Eh
Thermal correction to Gibbs Free Energy 0.246245 Eh
Sum of electronic and zero-point Energies -1159.891995 Eh
Sum of electronic and thermal Energies -1159.872501 Eh
Sum of electronic and thermal Enthalpies -1159.871557 Eh
Sum of electronic and thermal Free Energies -1159.942158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5293 -1.0656 -0.1107 6.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8984 -115.1160 -124.7008 -0.2982 2.2453 0.5127

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