GENERAL INFO

Title: 000187286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1195.85868396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4700 0.3482 1.2055 9.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0576 -130.1162 -111.5836 -0.2100 -10.9104 1.1148

JOB |

Energies

Energy Value Units
SCF Done: -1195.85864347 Eh
Zero-point correction 0.259413 Eh
Thermal correction to Energy 0.277276 Eh
Thermal correction to Enthalpy 0.278220 Eh
Thermal correction to Gibbs Free Energy 0.211685 Eh
Sum of electronic and zero-point Energies -1195.599231 Eh
Sum of electronic and thermal Energies -1195.581367 Eh
Sum of electronic and thermal Enthalpies -1195.580423 Eh
Sum of electronic and thermal Free Energies -1195.646958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4937 -1.0648 0.0000 9.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5978 -111.1800 -130.1907 -11.0107 -0.1147 -0.0373

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