GENERAL INFO

Title: 000006093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 3 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: -1073.98985985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6873 4.4848 0.4414 9.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7306 -92.3797 -86.3256 19.3024 0.3291 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1073.98986463 Eh
Zero-point correction 0.132570 Eh
Thermal correction to Energy 0.145079 Eh
Thermal correction to Enthalpy 0.146023 Eh
Thermal correction to Gibbs Free Energy 0.091977 Eh
Sum of electronic and zero-point Energies -1073.857294 Eh
Sum of electronic and thermal Energies -1073.844786 Eh
Sum of electronic and thermal Enthalpies -1073.843841 Eh
Sum of electronic and thermal Free Energies -1073.897887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7011 -4.4484 0.5314 9.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6707 -93.6501 -86.2964 18.3825 -1.1925 0.1252

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