GENERAL INFO

Title: 000091153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 3 S 2
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: -1550.43250747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5087 -6.0321 -0.9010 13.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6598 -103.3640 -117.2309 5.8902 0.5398 -2.9643

JOB |

Energies

Energy Value Units
SCF Done: -1550.43252374 Eh
Zero-point correction 0.188365 Eh
Thermal correction to Energy 0.205555 Eh
Thermal correction to Enthalpy 0.206499 Eh
Thermal correction to Gibbs Free Energy 0.140815 Eh
Sum of electronic and zero-point Energies -1550.244159 Eh
Sum of electronic and thermal Energies -1550.226969 Eh
Sum of electronic and thermal Enthalpies -1550.226025 Eh
Sum of electronic and thermal Free Energies -1550.291709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4731 3.4147 0.6955 13.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0387 -107.6559 -115.1960 -12.5176 0.2759 -3.8917

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