GENERAL INFO

Title: 000114030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 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: -1565.48895999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6215 -0.7902 0.5252 1.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1565 -124.1528 -130.8070 4.7279 -4.1266 -2.0455

JOB |

Energies

Energy Value Units
SCF Done: -1565.48899154 Eh
Zero-point correction 0.295697 Eh
Thermal correction to Energy 0.315156 Eh
Thermal correction to Enthalpy 0.316101 Eh
Thermal correction to Gibbs Free Energy 0.244362 Eh
Sum of electronic and zero-point Energies -1565.193295 Eh
Sum of electronic and thermal Energies -1565.173835 Eh
Sum of electronic and thermal Enthalpies -1565.172891 Eh
Sum of electronic and thermal Free Energies -1565.244629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6618 0.7102 -0.5128 1.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8897 -116.1859 -130.8001 -2.1216 -0.7458 4.2809

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