GENERAL INFO

Title: 000054425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3 O 1 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: -1061.11396637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9715 3.2868 0.5052 4.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2016 -97.5956 -103.3099 -1.5796 1.5794 -2.2963

JOB |

Energies

Energy Value Units
SCF Done: -1061.11395401 Eh
Zero-point correction 0.179497 Eh
Thermal correction to Energy 0.193489 Eh
Thermal correction to Enthalpy 0.194433 Eh
Thermal correction to Gibbs Free Energy 0.135996 Eh
Sum of electronic and zero-point Energies -1060.934457 Eh
Sum of electronic and thermal Energies -1060.920465 Eh
Sum of electronic and thermal Enthalpies -1060.919521 Eh
Sum of electronic and thermal Free Energies -1060.977958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0996 -3.1675 -0.4972 4.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3408 -98.3907 -103.3373 -0.0074 -1.9982 -2.3754

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