GENERAL INFO

Title: 000103636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1366.94461322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7487 1.7271 -0.9362 4.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2918 -116.5410 -145.7805 13.1136 3.8974 8.2994

JOB |

Energies

Energy Value Units
SCF Done: -1366.94459845 Eh
Zero-point correction 0.329446 Eh
Thermal correction to Energy 0.351281 Eh
Thermal correction to Enthalpy 0.352225 Eh
Thermal correction to Gibbs Free Energy 0.277023 Eh
Sum of electronic and zero-point Energies -1366.615153 Eh
Sum of electronic and thermal Energies -1366.593317 Eh
Sum of electronic and thermal Enthalpies -1366.592373 Eh
Sum of electronic and thermal Free Energies -1366.667576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4296 -2.0207 1.0624 4.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7833 -114.4917 -147.9003 -11.8441 -0.9397 2.2058

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