GENERAL INFO

Title: 000056160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 N 4 O 6 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: -2107.21233381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3017 1.2446 5.2112 5.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4589 -145.3299 -181.4197 4.9288 4.7805 7.6508

JOB |

Energies

Energy Value Units
SCF Done: -2107.21233947 Eh
Zero-point correction 0.293348 Eh
Thermal correction to Energy 0.320957 Eh
Thermal correction to Enthalpy 0.321901 Eh
Thermal correction to Gibbs Free Energy 0.231204 Eh
Sum of electronic and zero-point Energies -2106.918992 Eh
Sum of electronic and thermal Energies -2106.891383 Eh
Sum of electronic and thermal Enthalpies -2106.890439 Eh
Sum of electronic and thermal Free Energies -2106.981136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 2.4013 -4.7985 5.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9583 -142.9965 -183.1582 -6.0148 5.4955 0.7825

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