GENERAL INFO

Title: 000135743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 10 S 2
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: -2235.47526633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2025 -2.9323 -1.2200 3.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9302 -175.1578 -200.4281 -1.3453 -2.1775 3.1659

JOB |

Energies

Energy Value Units
SCF Done: -2235.47513244 Eh
Zero-point correction 0.285374 Eh
Thermal correction to Energy 0.314467 Eh
Thermal correction to Enthalpy 0.315411 Eh
Thermal correction to Gibbs Free Energy 0.220670 Eh
Sum of electronic and zero-point Energies -2235.189758 Eh
Sum of electronic and thermal Energies -2235.160666 Eh
Sum of electronic and thermal Enthalpies -2235.159721 Eh
Sum of electronic and thermal Free Energies -2235.254462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2905 -3.1681 -0.0825 3.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7612 -179.2746 -199.2640 -11.7278 -0.4180 -6.1986

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