GENERAL INFO

Title: 000081609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -998.694166299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 1.2712 -0.0082 1.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8084 -92.4033 -78.3381 0.0453 9.4564 -0.0293

JOB |

Energies

Energy Value Units
SCF Done: -998.694156779 Eh
Zero-point correction 0.123714 Eh
Thermal correction to Energy 0.135912 Eh
Thermal correction to Enthalpy 0.136856 Eh
Thermal correction to Gibbs Free Energy 0.082922 Eh
Sum of electronic and zero-point Energies -998.570443 Eh
Sum of electronic and thermal Energies -998.558245 Eh
Sum of electronic and thermal Enthalpies -998.557301 Eh
Sum of electronic and thermal Free Energies -998.611235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -1.2711 -0.0030 1.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5221 -91.8961 -77.6256 0.0477 -8.8248 -0.0983

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