GENERAL INFO

Title: 000230912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N7S2
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: -1760.93016497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3675 2.8997 -0.1577 3.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1921 -159.0880 -150.0089 2.0148 -5.0727 9.8399

JOB |

Energies

Energy Value Units
SCF Done: -1760.93011277 Eh
Zero-point correction 0.334479 Eh
Thermal correction to Energy 0.358035 Eh
Thermal correction to Enthalpy 0.358980 Eh
Thermal correction to Gibbs Free Energy 0.283402 Eh
Sum of electronic and zero-point Energies -1760.595634 Eh
Sum of electronic and thermal Energies -1760.572077 Eh
Sum of electronic and thermal Enthalpies -1760.571133 Eh
Sum of electronic and thermal Free Energies -1760.646711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0768 3.2082 -0.0479 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3894 -153.2656 -149.9362 -7.1870 -8.2895 -6.2720

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