GENERAL INFO

Title: 000113328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 6 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: -1510.59032335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5328 -0.0346 1.8564 8.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9187 -82.4082 -127.8969 -0.2672 4.6659 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1510.59035463 Eh
Zero-point correction 0.195991 Eh
Thermal correction to Energy 0.213147 Eh
Thermal correction to Enthalpy 0.214091 Eh
Thermal correction to Gibbs Free Energy 0.149681 Eh
Sum of electronic and zero-point Energies -1510.394363 Eh
Sum of electronic and thermal Energies -1510.377208 Eh
Sum of electronic and thermal Enthalpies -1510.376264 Eh
Sum of electronic and thermal Free Energies -1510.440673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0107 8.7322 0.0217 8.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4034 -128.7007 -126.4579 -0.0758 -0.0088 -0.0675

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