GENERAL INFO

Title: 000088788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -965.367548470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2536 1.2459 -0.5109 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1866 -87.0323 -82.5896 -0.9475 0.1947 0.2656

JOB |

Energies

Energy Value Units
SCF Done: -965.367557085 Eh
Zero-point correction 0.193160 Eh
Thermal correction to Energy 0.207269 Eh
Thermal correction to Enthalpy 0.208213 Eh
Thermal correction to Gibbs Free Energy 0.151386 Eh
Sum of electronic and zero-point Energies -965.174397 Eh
Sum of electronic and thermal Energies -965.160288 Eh
Sum of electronic and thermal Enthalpies -965.159344 Eh
Sum of electronic and thermal Free Energies -965.216171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2545 1.2591 0.4751 1.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8162 -87.0329 -82.8649 0.7896 -0.4583 -0.7936

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