GENERAL INFO

Title: 000046699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4 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: -1588.20614538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2667 4.7325 -0.2649 4.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2104 -122.0602 -122.3807 20.3839 1.6150 6.2278

JOB |

Energies

Energy Value Units
SCF Done: -1588.20606704 Eh
Zero-point correction 0.177779 Eh
Thermal correction to Energy 0.195415 Eh
Thermal correction to Enthalpy 0.196360 Eh
Thermal correction to Gibbs Free Energy 0.128295 Eh
Sum of electronic and zero-point Energies -1588.028288 Eh
Sum of electronic and thermal Energies -1588.010652 Eh
Sum of electronic and thermal Enthalpies -1588.009707 Eh
Sum of electronic and thermal Free Energies -1588.077772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3963 4.6152 -1.0398 4.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6939 -123.6065 -125.1723 22.5693 -3.3658 9.2476

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