GENERAL INFO

Title: 000262611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2OS
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: -1083.19138513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3014 -0.0834 -0.9168 0.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0303 -107.0822 -103.6363 -6.1166 7.9220 -8.3540

JOB |

Energies

Energy Value Units
SCF Done: -1083.19142673 Eh
Zero-point correction 0.200373 Eh
Thermal correction to Energy 0.214652 Eh
Thermal correction to Enthalpy 0.215596 Eh
Thermal correction to Gibbs Free Energy 0.158353 Eh
Sum of electronic and zero-point Energies -1082.991054 Eh
Sum of electronic and thermal Energies -1082.976775 Eh
Sum of electronic and thermal Enthalpies -1082.975830 Eh
Sum of electronic and thermal Free Energies -1083.033073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2331 0.4722 0.8131 0.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4323 -99.5840 -112.8343 6.7241 2.0369 4.1763

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