GENERAL INFO

Title: 000116490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 4 S 3
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: -1688.62319519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0405 1.1229 -0.0026 3.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2037 -113.0582 -103.3355 -15.2827 24.0622 -1.9425

JOB |

Energies

Energy Value Units
SCF Done: -1688.62316124 Eh
Zero-point correction 0.236915 Eh
Thermal correction to Energy 0.256418 Eh
Thermal correction to Enthalpy 0.257362 Eh
Thermal correction to Gibbs Free Energy 0.181424 Eh
Sum of electronic and zero-point Energies -1688.386246 Eh
Sum of electronic and thermal Energies -1688.366743 Eh
Sum of electronic and thermal Enthalpies -1688.365799 Eh
Sum of electronic and thermal Free Energies -1688.441737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9996 -0.2589 1.2002 3.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6927 -102.3183 -113.9259 -27.8449 6.8558 1.8772

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