GENERAL INFO

Title: 000238718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4S2
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: -1824.41276340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3557 -5.8130 4.2839 8.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7760 -142.2567 -153.2516 -12.5986 -2.5550 4.0703

JOB |

Energies

Energy Value Units
SCF Done: -1824.41274592 Eh
Zero-point correction 0.296844 Eh
Thermal correction to Energy 0.320149 Eh
Thermal correction to Enthalpy 0.321093 Eh
Thermal correction to Gibbs Free Energy 0.240923 Eh
Sum of electronic and zero-point Energies -1824.115902 Eh
Sum of electronic and thermal Energies -1824.092597 Eh
Sum of electronic and thermal Enthalpies -1824.091653 Eh
Sum of electronic and thermal Free Energies -1824.171823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8581 4.5154 4.0509 8.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5440 -149.0480 -152.7660 -20.8035 3.0561 -2.4111

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