GENERAL INFO

Title: 000091943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 1 N 5 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: -1521.48611646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5053 -3.0826 -3.0665 5.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8839 -112.2864 -115.1616 -16.0827 -2.5886 -0.6635

JOB |

Energies

Energy Value Units
SCF Done: -1521.48607399 Eh
Zero-point correction 0.262303 Eh
Thermal correction to Energy 0.280383 Eh
Thermal correction to Enthalpy 0.281327 Eh
Thermal correction to Gibbs Free Energy 0.214233 Eh
Sum of electronic and zero-point Energies -1521.223771 Eh
Sum of electronic and thermal Energies -1521.205691 Eh
Sum of electronic and thermal Enthalpies -1521.204747 Eh
Sum of electronic and thermal Free Energies -1521.271841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1537 3.1115 2.0628 5.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7217 -105.2988 -114.4338 14.2339 -1.9722 -0.1424

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