GENERAL INFO

Title: 000208278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 2 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: -1154.75653768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1087 0.5141 0.7077 7.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5557 -113.5707 -106.1897 7.2896 0.4799 -2.6497

JOB |

Energies

Energy Value Units
SCF Done: -1154.75655464 Eh
Zero-point correction 0.217515 Eh
Thermal correction to Energy 0.234653 Eh
Thermal correction to Enthalpy 0.235598 Eh
Thermal correction to Gibbs Free Energy 0.171600 Eh
Sum of electronic and zero-point Energies -1154.539040 Eh
Sum of electronic and thermal Energies -1154.521901 Eh
Sum of electronic and thermal Enthalpies -1154.520957 Eh
Sum of electronic and thermal Free Energies -1154.584955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1025 0.6293 -0.6763 7.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0369 -113.8813 -105.8150 -6.2030 -0.1861 1.9816

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