GENERAL INFO

Title: 000232005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N5O4S2
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: -2063.54206569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2650 6.8250 -1.6696 7.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7331 -183.9017 -190.7351 -22.4840 -6.7175 13.6531

JOB |

Energies

Energy Value Units
SCF Done: -2063.54203789 Eh
Zero-point correction 0.300080 Eh
Thermal correction to Energy 0.330090 Eh
Thermal correction to Enthalpy 0.331034 Eh
Thermal correction to Gibbs Free Energy 0.231570 Eh
Sum of electronic and zero-point Energies -2063.241958 Eh
Sum of electronic and thermal Energies -2063.211948 Eh
Sum of electronic and thermal Enthalpies -2063.211004 Eh
Sum of electronic and thermal Free Energies -2063.310468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4063 6.0475 3.4438 7.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4600 -174.3414 -197.9160 21.6117 2.7439 -6.0938

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