GENERAL INFO

Title: 000289113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O2S
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: -1234.40479761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8444 -2.2367 -0.0797 5.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0538 -116.8304 -126.0971 15.5891 -2.2826 4.7297

JOB |

Energies

Energy Value Units
SCF Done: -1234.40480313 Eh
Zero-point correction 0.216870 Eh
Thermal correction to Energy 0.232304 Eh
Thermal correction to Enthalpy 0.233248 Eh
Thermal correction to Gibbs Free Energy 0.173467 Eh
Sum of electronic and zero-point Energies -1234.187934 Eh
Sum of electronic and thermal Energies -1234.172499 Eh
Sum of electronic and thermal Enthalpies -1234.171555 Eh
Sum of electronic and thermal Free Energies -1234.231336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8735 2.1734 0.0620 5.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7904 -117.1334 -126.1025 -15.9489 2.4106 4.7870

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