GENERAL INFO

Title: 000050287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 8 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: -1623.55000035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5316 -3.1170 0.6480 6.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8626 -107.1861 -136.5832 -3.4907 -2.5691 11.0440

JOB |

Energies

Energy Value Units
SCF Done: -1623.55002852 Eh
Zero-point correction 0.274267 Eh
Thermal correction to Energy 0.296478 Eh
Thermal correction to Enthalpy 0.297422 Eh
Thermal correction to Gibbs Free Energy 0.220218 Eh
Sum of electronic and zero-point Energies -1623.275762 Eh
Sum of electronic and thermal Energies -1623.253551 Eh
Sum of electronic and thermal Enthalpies -1623.252606 Eh
Sum of electronic and thermal Free Energies -1623.329811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8653 2.3676 0.8565 6.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4567 -106.0683 -137.6734 -8.6757 1.8386 -7.7080

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