GENERAL INFO

Title: 000224574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O2S
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: -1346.06373730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 -7.4051 0.7960 7.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9894 -132.4493 -121.8408 -23.1498 1.4011 -20.3875

JOB |

Energies

Energy Value Units
SCF Done: -1346.06368913 Eh
Zero-point correction 0.266320 Eh
Thermal correction to Energy 0.286523 Eh
Thermal correction to Enthalpy 0.287467 Eh
Thermal correction to Gibbs Free Energy 0.216085 Eh
Sum of electronic and zero-point Energies -1345.797369 Eh
Sum of electronic and thermal Energies -1345.777166 Eh
Sum of electronic and thermal Enthalpies -1345.776222 Eh
Sum of electronic and thermal Free Energies -1345.847604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3085 5.6607 -4.5043 7.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3688 -116.4781 -142.7597 -20.0433 15.0331 9.1487

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