GENERAL INFO

Title: 000208276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1077.47940895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0240 1.7839 0.0297 7.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2031 -104.9397 -95.3121 0.0588 0.2852 -0.4339

JOB |

Energies

Energy Value Units
SCF Done: -1077.47939877 Eh
Zero-point correction 0.184676 Eh
Thermal correction to Energy 0.199899 Eh
Thermal correction to Enthalpy 0.200843 Eh
Thermal correction to Gibbs Free Energy 0.142086 Eh
Sum of electronic and zero-point Energies -1077.294723 Eh
Sum of electronic and thermal Energies -1077.279500 Eh
Sum of electronic and thermal Enthalpies -1077.278555 Eh
Sum of electronic and thermal Free Energies -1077.337313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9859 1.9276 0.0029 7.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1695 -104.4296 -95.2955 1.2713 0.0330 -0.0136

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