GENERAL INFO

Title: 000191307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 O 2 S 2
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: -1610.31766059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2891 2.9329 2.4261 5.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0134 -130.9274 -121.3296 -25.3189 -4.6085 1.3763

JOB |

Energies

Energy Value Units
SCF Done: -1610.31766270 Eh
Zero-point correction 0.197757 Eh
Thermal correction to Energy 0.214962 Eh
Thermal correction to Enthalpy 0.215906 Eh
Thermal correction to Gibbs Free Energy 0.149061 Eh
Sum of electronic and zero-point Energies -1610.119906 Eh
Sum of electronic and thermal Energies -1610.102701 Eh
Sum of electronic and thermal Enthalpies -1610.101757 Eh
Sum of electronic and thermal Free Energies -1610.168602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5545 -3.4527 -0.4646 5.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6240 -126.4284 -125.8764 24.3100 -9.2401 5.7761

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