GENERAL INFO

Title: 000095092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 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: -1154.53107581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2052 -6.2151 1.5091 6.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0501 -111.8125 -107.5161 -8.3153 2.5953 -3.0302

JOB |

Energies

Energy Value Units
SCF Done: -1154.53104097 Eh
Zero-point correction 0.205060 Eh
Thermal correction to Energy 0.220006 Eh
Thermal correction to Enthalpy 0.220950 Eh
Thermal correction to Gibbs Free Energy 0.159629 Eh
Sum of electronic and zero-point Energies -1154.325981 Eh
Sum of electronic and thermal Energies -1154.311035 Eh
Sum of electronic and thermal Enthalpies -1154.310091 Eh
Sum of electronic and thermal Free Energies -1154.371412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4254 -6.2166 1.4548 6.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6623 -110.0966 -111.0572 8.6726 -0.3285 4.7025

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