GENERAL INFO

Title: 000003307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1732.55673953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7948 7.1599 0.7903 8.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4747 -152.9932 -142.3336 18.6454 -2.8194 -2.2920

JOB |

Energies

Energy Value Units
SCF Done: -1732.55668266 Eh
Zero-point correction 0.284010 Eh
Thermal correction to Energy 0.304729 Eh
Thermal correction to Enthalpy 0.305673 Eh
Thermal correction to Gibbs Free Energy 0.233334 Eh
Sum of electronic and zero-point Energies -1732.272673 Eh
Sum of electronic and thermal Energies -1732.251954 Eh
Sum of electronic and thermal Enthalpies -1732.251009 Eh
Sum of electronic and thermal Free Energies -1732.323349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8219 7.4641 -2.1405 8.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3292 -160.5553 -143.2283 -17.6573 -0.5303 4.8479

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