GENERAL INFO

Title: 000198836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119165
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: -1213.44968879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0397 -0.5715 -1.3603 3.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4970 -136.0258 -113.9834 26.8650 -1.3761 -8.0457

JOB |

Energies

Energy Value Units
SCF Done: -1213.44972443 Eh
Zero-point correction 0.216624 Eh
Thermal correction to Energy 0.232997 Eh
Thermal correction to Enthalpy 0.233941 Eh
Thermal correction to Gibbs Free Energy 0.172556 Eh
Sum of electronic and zero-point Energies -1213.233101 Eh
Sum of electronic and thermal Energies -1213.216728 Eh
Sum of electronic and thermal Enthalpies -1213.215784 Eh
Sum of electronic and thermal Free Energies -1213.277168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0827 -0.4010 1.3234 3.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8768 -119.5864 -120.2242 -29.8246 -9.7342 -9.6749

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