GENERAL INFO

Title: 000030479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 O 1 S 1
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: -1004.61735861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3790 1.1639 0.0004 1.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0342 -93.1697 -89.4523 -0.7398 0.3832 -0.5069

JOB |

Energies

Energy Value Units
SCF Done: -1004.61732466 Eh
Zero-point correction 0.219897 Eh
Thermal correction to Energy 0.235335 Eh
Thermal correction to Enthalpy 0.236279 Eh
Thermal correction to Gibbs Free Energy 0.177821 Eh
Sum of electronic and zero-point Energies -1004.397428 Eh
Sum of electronic and thermal Energies -1004.381990 Eh
Sum of electronic and thermal Enthalpies -1004.381046 Eh
Sum of electronic and thermal Free Energies -1004.439504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3826 1.1595 0.0001 1.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6909 -93.4385 -89.4369 -0.2945 -0.0487 -0.0363

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