GENERAL INFO

Title: 000005324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1039.24195281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6839 -5.3657 2.5551 6.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6298 -95.7864 -89.7722 -7.0190 6.5753 2.8910

JOB |

Energies

Energy Value Units
SCF Done: -1039.24200132 Eh
Zero-point correction 0.177099 Eh
Thermal correction to Energy 0.191648 Eh
Thermal correction to Enthalpy 0.192592 Eh
Thermal correction to Gibbs Free Energy 0.135305 Eh
Sum of electronic and zero-point Energies -1039.064902 Eh
Sum of electronic and thermal Energies -1039.050354 Eh
Sum of electronic and thermal Enthalpies -1039.049409 Eh
Sum of electronic and thermal Free Energies -1039.106696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7662 -5.7985 -1.1921 6.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1618 -94.5239 -89.3413 -8.9234 0.7479 -2.2519

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