GENERAL INFO

Title: 000295595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O2S
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: -1328.96985721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2883 1.7793 0.2076 1.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4191 -134.8156 -135.9006 -11.0160 -5.7388 4.8617

JOB |

Energies

Energy Value Units
SCF Done: -1328.96977638 Eh
Zero-point correction 0.259032 Eh
Thermal correction to Energy 0.277763 Eh
Thermal correction to Enthalpy 0.278707 Eh
Thermal correction to Gibbs Free Energy 0.210195 Eh
Sum of electronic and zero-point Energies -1328.710744 Eh
Sum of electronic and thermal Energies -1328.692013 Eh
Sum of electronic and thermal Enthalpies -1328.691069 Eh
Sum of electronic and thermal Free Energies -1328.759581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3835 1.7722 -0.0607 1.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2467 -133.1636 -137.2464 -10.0046 -4.3970 3.8923

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