GENERAL INFO

Title: 000002790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 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: -1619.62366194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6994 -4.4215 -3.5892 6.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9544 -139.5431 -125.3936 0.5234 6.2379 2.7418

JOB |

Energies

Energy Value Units
SCF Done: -1619.62361181 Eh
Zero-point correction 0.290442 Eh
Thermal correction to Energy 0.309911 Eh
Thermal correction to Enthalpy 0.310855 Eh
Thermal correction to Gibbs Free Energy 0.239252 Eh
Sum of electronic and zero-point Energies -1619.333170 Eh
Sum of electronic and thermal Energies -1619.313701 Eh
Sum of electronic and thermal Enthalpies -1619.312756 Eh
Sum of electronic and thermal Free Energies -1619.384360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4842 0.7337 -4.3673 6.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1046 -132.8256 -123.4019 -0.8435 2.2414 -3.4101

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