GENERAL INFO

Title: 000231857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O4S2
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: -1898.89060240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 6.6675 0.0251 6.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2599 -174.3465 -174.2797 -0.1699 24.5957 0.0165

JOB |

Energies

Energy Value Units
SCF Done: -1898.89062634 Eh
Zero-point correction 0.278418 Eh
Thermal correction to Energy 0.303089 Eh
Thermal correction to Enthalpy 0.304033 Eh
Thermal correction to Gibbs Free Energy 0.219267 Eh
Sum of electronic and zero-point Energies -1898.612208 Eh
Sum of electronic and thermal Energies -1898.587538 Eh
Sum of electronic and thermal Enthalpies -1898.586593 Eh
Sum of electronic and thermal Free Energies -1898.671359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0110 6.6662 -0.1321 6.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2642 -172.3534 -171.2733 0.6484 28.8647 0.0156

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