GENERAL INFO

Title: 000046670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 O 2 S 1
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: -1213.47841497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0661 -1.1875 -2.8782 8.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6255 -112.3235 -124.1325 3.4503 -19.0061 2.6740

JOB |

Energies

Energy Value Units
SCF Done: -1213.47844488 Eh
Zero-point correction 0.217508 Eh
Thermal correction to Energy 0.234423 Eh
Thermal correction to Enthalpy 0.235367 Eh
Thermal correction to Gibbs Free Energy 0.172907 Eh
Sum of electronic and zero-point Energies -1213.260937 Eh
Sum of electronic and thermal Energies -1213.244022 Eh
Sum of electronic and thermal Enthalpies -1213.243078 Eh
Sum of electronic and thermal Free Energies -1213.305538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0044 1.2423 3.0232 8.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3183 -112.4658 -124.5847 -4.5906 17.5448 2.6012

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