GENERAL INFO

Title: 000096970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 1 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: -1478.81595610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0325 0.0294 0.0006 6.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0450 -122.0433 -116.4152 5.4084 -0.0048 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1478.81598478 Eh
Zero-point correction 0.239055 Eh
Thermal correction to Energy 0.256949 Eh
Thermal correction to Enthalpy 0.257893 Eh
Thermal correction to Gibbs Free Energy 0.191619 Eh
Sum of electronic and zero-point Energies -1478.576930 Eh
Sum of electronic and thermal Energies -1478.559036 Eh
Sum of electronic and thermal Enthalpies -1478.558092 Eh
Sum of electronic and thermal Free Energies -1478.624366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0125 0.4834 -0.0006 6.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6945 -121.2353 -116.4156 -5.7079 -0.0007 -0.0012

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