GENERAL INFO

Title: 000080509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 4 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: -1290.64571295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6459 1.2328 -2.2049 3.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5483 -93.5617 -90.6661 14.3312 -0.2240 -6.2872

JOB |

Energies

Energy Value Units
SCF Done: -1290.64572871 Eh
Zero-point correction 0.235880 Eh
Thermal correction to Energy 0.253330 Eh
Thermal correction to Enthalpy 0.254274 Eh
Thermal correction to Gibbs Free Energy 0.185681 Eh
Sum of electronic and zero-point Energies -1290.409848 Eh
Sum of electronic and thermal Energies -1290.392399 Eh
Sum of electronic and thermal Enthalpies -1290.391455 Eh
Sum of electronic and thermal Free Energies -1290.460048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4603 1.3503 -2.3466 3.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7398 -92.9088 -91.3768 13.7083 -0.1151 -7.4157

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