GENERAL INFO

Title: 000129147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 7 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: -1529.02385000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3874 5.0082 3.9795 6.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9672 -121.5228 -132.0441 28.9514 12.0906 -12.6028

JOB |

Energies

Energy Value Units
SCF Done: -1529.02387596 Eh
Zero-point correction 0.230418 Eh
Thermal correction to Energy 0.250066 Eh
Thermal correction to Enthalpy 0.251010 Eh
Thermal correction to Gibbs Free Energy 0.178376 Eh
Sum of electronic and zero-point Energies -1528.793458 Eh
Sum of electronic and thermal Energies -1528.773810 Eh
Sum of electronic and thermal Enthalpies -1528.772866 Eh
Sum of electronic and thermal Free Energies -1528.845500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2090 -6.2864 1.4934 6.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7606 -135.6387 -121.0802 26.2851 -9.5651 10.3810

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