GENERAL INFO

Title: 000025768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1002.32864243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5241 -1.2721 0.0019 3.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9563 -96.0021 -89.6517 -0.8866 -0.0133 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1002.32866659 Eh
Zero-point correction 0.182078 Eh
Thermal correction to Energy 0.195412 Eh
Thermal correction to Enthalpy 0.196356 Eh
Thermal correction to Gibbs Free Energy 0.142105 Eh
Sum of electronic and zero-point Energies -1002.146589 Eh
Sum of electronic and thermal Energies -1002.133255 Eh
Sum of electronic and thermal Enthalpies -1002.132311 Eh
Sum of electronic and thermal Free Energies -1002.186562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9353 -2.3281 -0.0019 3.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5419 -92.9715 -89.6525 5.3743 -0.0143 -0.0003

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