GENERAL INFO

Title: 000280864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O3S
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: -1326.62470321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5629 5.3368 -2.4658 6.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7599 -125.5337 -132.6264 14.2404 20.5549 0.8430

JOB |

Energies

Energy Value Units
SCF Done: -1326.62468186 Eh
Zero-point correction 0.225707 Eh
Thermal correction to Energy 0.243598 Eh
Thermal correction to Enthalpy 0.244542 Eh
Thermal correction to Gibbs Free Energy 0.178857 Eh
Sum of electronic and zero-point Energies -1326.398975 Eh
Sum of electronic and thermal Energies -1326.381084 Eh
Sum of electronic and thermal Enthalpies -1326.380140 Eh
Sum of electronic and thermal Free Energies -1326.445825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4542 4.9562 3.2473 6.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9947 -126.4411 -132.7032 -20.0271 16.2497 -0.2165

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