GENERAL INFO

Title: 000114232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 3 O 3 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: -1421.39436964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1797 -10.7764 2.4518 15.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6356 -90.7284 -104.2739 -1.5180 7.0305 -4.0629

JOB |

Energies

Energy Value Units
SCF Done: -1421.39437354 Eh
Zero-point correction 0.203911 Eh
Thermal correction to Energy 0.220977 Eh
Thermal correction to Enthalpy 0.221921 Eh
Thermal correction to Gibbs Free Energy 0.157295 Eh
Sum of electronic and zero-point Energies -1421.190462 Eh
Sum of electronic and thermal Energies -1421.173397 Eh
Sum of electronic and thermal Enthalpies -1421.172453 Eh
Sum of electronic and thermal Free Energies -1421.237078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6293 -9.5034 0.4711 15.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2744 -83.2801 -106.5033 -0.5234 5.5361 -3.2380

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