GENERAL INFO

Title: 000178141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 N 4 O 2 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: -1844.67506040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5107 4.0446 0.0556 5.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0300 -165.1091 -154.4059 -12.4589 2.4437 -15.3708

JOB |

Energies

Energy Value Units
SCF Done: -1844.67497977 Eh
Zero-point correction 0.283883 Eh
Thermal correction to Energy 0.306473 Eh
Thermal correction to Enthalpy 0.307417 Eh
Thermal correction to Gibbs Free Energy 0.229056 Eh
Sum of electronic and zero-point Energies -1844.391097 Eh
Sum of electronic and thermal Energies -1844.368507 Eh
Sum of electronic and thermal Enthalpies -1844.367563 Eh
Sum of electronic and thermal Free Energies -1844.445924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0045 3.5537 0.1177 5.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3721 -166.9730 -153.8699 3.6615 6.9268 15.4960

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