GENERAL INFO

Title: 000237471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N4O2S
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: -1003.62558527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5816 -0.1851 0.9297 2.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2089 -78.6883 -79.7431 7.4445 -9.0434 -6.6148

JOB |

Energies

Energy Value Units
SCF Done: -1003.62558550 Eh
Zero-point correction 0.214808 Eh
Thermal correction to Energy 0.231407 Eh
Thermal correction to Enthalpy 0.232351 Eh
Thermal correction to Gibbs Free Energy 0.167273 Eh
Sum of electronic and zero-point Energies -1003.410777 Eh
Sum of electronic and thermal Energies -1003.394178 Eh
Sum of electronic and thermal Enthalpies -1003.393234 Eh
Sum of electronic and thermal Free Energies -1003.458312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5721 0.5943 -0.7706 2.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3792 -73.4327 -85.4127 -10.6876 4.9672 -3.0771

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