GENERAL INFO

Title: 000252666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O4S2
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: -1878.33397772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0521 5.4749 -3.7520 7.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5491 -192.0505 -156.0442 -30.4489 20.8828 1.4429

JOB |

Energies

Energy Value Units
SCF Done: -1878.33395798 Eh
Zero-point correction 0.288479 Eh
Thermal correction to Energy 0.312693 Eh
Thermal correction to Enthalpy 0.313637 Eh
Thermal correction to Gibbs Free Energy 0.230412 Eh
Sum of electronic and zero-point Energies -1878.045479 Eh
Sum of electronic and thermal Energies -1878.021265 Eh
Sum of electronic and thermal Enthalpies -1878.020321 Eh
Sum of electronic and thermal Free Energies -1878.103546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3543 5.3819 3.5424 7.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9747 -191.9782 -158.5557 30.5129 21.5436 -3.6434

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