GENERAL INFO

Title: 000193956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 O 4 S 3
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: -2385.77279522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1197 1.3466 0.7812 3.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5394 -179.0397 -181.0592 18.6704 -1.2926 -5.3622

JOB |

Energies

Energy Value Units
SCF Done: -2385.77272975 Eh
Zero-point correction 0.301395 Eh
Thermal correction to Energy 0.328124 Eh
Thermal correction to Enthalpy 0.329068 Eh
Thermal correction to Gibbs Free Energy 0.236792 Eh
Sum of electronic and zero-point Energies -2385.471335 Eh
Sum of electronic and thermal Energies -2385.444606 Eh
Sum of electronic and thermal Enthalpies -2385.443662 Eh
Sum of electronic and thermal Free Energies -2385.535937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1678 1.3753 -0.4795 3.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9467 -179.7457 -180.3498 -18.5786 -3.9311 4.4502

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