GENERAL INFO

Title: 000027815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 3 O 3 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: -1248.14174349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7150 -2.2009 1.3208 10.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2331 -129.0408 -107.7713 12.1172 1.5117 2.2617

JOB |

Energies

Energy Value Units
SCF Done: -1248.14173245 Eh
Zero-point correction 0.170332 Eh
Thermal correction to Energy 0.185772 Eh
Thermal correction to Enthalpy 0.186716 Eh
Thermal correction to Gibbs Free Energy 0.124841 Eh
Sum of electronic and zero-point Energies -1247.971401 Eh
Sum of electronic and thermal Energies -1247.955961 Eh
Sum of electronic and thermal Enthalpies -1247.955016 Eh
Sum of electronic and thermal Free Energies -1248.016891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8620 -1.9256 -0.0086 10.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1411 -129.8739 -107.1575 13.0230 0.1400 -0.1799

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