GENERAL INFO

Title: 000072118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 3 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1828.04391086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4732 -0.8464 1.3702 11.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6685 -135.9649 -140.7508 6.2002 22.0214 -13.0083

JOB |

Energies

Energy Value Units
SCF Done: -1828.04390801 Eh
Zero-point correction 0.298685 Eh
Thermal correction to Energy 0.323331 Eh
Thermal correction to Enthalpy 0.324275 Eh
Thermal correction to Gibbs Free Energy 0.241475 Eh
Sum of electronic and zero-point Energies -1827.745223 Eh
Sum of electronic and thermal Energies -1827.720577 Eh
Sum of electronic and thermal Enthalpies -1827.719633 Eh
Sum of electronic and thermal Free Energies -1827.802433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5971 -0.3098 -1.5853 13.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6112 -142.1646 -134.5227 -12.1364 18.7812 12.2323

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