GENERAL INFO

Title: 000013752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4 O 3 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: -1625.36189004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4632 -0.0172 -1.4068 3.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1042 -122.7601 -127.4675 -11.6740 -0.1547 8.2279

JOB |

Energies

Energy Value Units
SCF Done: -1625.36183508 Eh
Zero-point correction 0.176690 Eh
Thermal correction to Energy 0.194357 Eh
Thermal correction to Enthalpy 0.195302 Eh
Thermal correction to Gibbs Free Energy 0.127194 Eh
Sum of electronic and zero-point Energies -1625.185145 Eh
Sum of electronic and thermal Energies -1625.167478 Eh
Sum of electronic and thermal Enthalpies -1625.166533 Eh
Sum of electronic and thermal Free Energies -1625.234641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3291 1.6322 -0.4783 3.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3121 -130.1061 -119.7562 -0.8354 -13.1423 -5.1410

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