GENERAL INFO

Title: 000135801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -961.818949591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2502 10.3909 -0.0626 13.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7781 -79.3261 -81.9255 -4.1234 -1.1410 -0.0874

JOB |

Energies

Energy Value Units
SCF Done: -961.818926236 Eh
Zero-point correction 0.131930 Eh
Thermal correction to Energy 0.142179 Eh
Thermal correction to Enthalpy 0.143123 Eh
Thermal correction to Gibbs Free Energy 0.095545 Eh
Sum of electronic and zero-point Energies -961.686996 Eh
Sum of electronic and thermal Energies -961.676747 Eh
Sum of electronic and thermal Enthalpies -961.675803 Eh
Sum of electronic and thermal Free Energies -961.723382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4469 10.9815 -0.0231 13.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0506 -79.2319 -81.9040 8.1347 -1.2176 0.1991

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