GENERAL INFO

Title: 000246387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6N2O2S
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: -1079.84340966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4311 0.9612 -0.0038 3.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1007 -107.1440 -100.7754 -2.3321 0.0148 0.0259

JOB |

Energies

Energy Value Units
SCF Done: -1079.84340804 Eh
Zero-point correction 0.146639 Eh
Thermal correction to Energy 0.159025 Eh
Thermal correction to Enthalpy 0.159970 Eh
Thermal correction to Gibbs Free Energy 0.106152 Eh
Sum of electronic and zero-point Energies -1079.696769 Eh
Sum of electronic and thermal Energies -1079.684383 Eh
Sum of electronic and thermal Enthalpies -1079.683438 Eh
Sum of electronic and thermal Free Energies -1079.737256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3602 -1.1851 -0.0002 3.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2237 -107.5569 -100.7750 0.2887 -0.0018 0.0001

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