GENERAL INFO

Title: 000097530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62978
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: -1154.74854536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6513 -6.0102 0.0201 7.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6368 -104.1933 -106.6970 -16.4137 -0.3993 0.3742

JOB |

Energies

Energy Value Units
SCF Done: -1154.74854691 Eh
Zero-point correction 0.218138 Eh
Thermal correction to Energy 0.234610 Eh
Thermal correction to Enthalpy 0.235554 Eh
Thermal correction to Gibbs Free Energy 0.169007 Eh
Sum of electronic and zero-point Energies -1154.530409 Eh
Sum of electronic and thermal Energies -1154.513937 Eh
Sum of electronic and thermal Enthalpies -1154.512993 Eh
Sum of electronic and thermal Free Energies -1154.579540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6137 -6.0329 0.0216 7.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9706 -105.7431 -106.6973 -18.1906 -0.4019 0.3551

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