GENERAL INFO

Title: 000229271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O2S
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: -998.968027150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6406 -5.8924 0.3677 6.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1259 -80.6452 -83.5499 3.5219 -0.8335 1.1116

JOB |

Energies

Energy Value Units
SCF Done: -998.968016603 Eh
Zero-point correction 0.129081 Eh
Thermal correction to Energy 0.141096 Eh
Thermal correction to Enthalpy 0.142041 Eh
Thermal correction to Gibbs Free Energy 0.089553 Eh
Sum of electronic and zero-point Energies -998.838935 Eh
Sum of electronic and thermal Energies -998.826920 Eh
Sum of electronic and thermal Enthalpies -998.825976 Eh
Sum of electronic and thermal Free Energies -998.878463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1695 -5.6371 0.0072 6.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4585 -83.5266 -83.2536 -2.1351 0.0322 0.0103

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