GENERAL INFO

Title: 000129164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -1103.77907349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2351 1.4197 0.6559 1.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7959 -106.2339 -118.7925 -0.7433 -0.6455 1.0675

JOB |

Energies

Energy Value Units
SCF Done: -1103.77906496 Eh
Zero-point correction 0.263870 Eh
Thermal correction to Energy 0.279302 Eh
Thermal correction to Enthalpy 0.280246 Eh
Thermal correction to Gibbs Free Energy 0.222154 Eh
Sum of electronic and zero-point Energies -1103.515195 Eh
Sum of electronic and thermal Energies -1103.499763 Eh
Sum of electronic and thermal Enthalpies -1103.498819 Eh
Sum of electronic and thermal Free Energies -1103.556911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 -1.3539 0.6842 1.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3668 -106.6766 -118.7759 -2.4229 0.3284 -1.0751

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