GENERAL INFO

Title: 000100319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1188.14760439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6719 4.5375 0.6256 4.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6724 -105.0490 -107.3712 18.2718 -13.6620 4.9630

JOB |

Energies

Energy Value Units
SCF Done: -1188.14759683 Eh
Zero-point correction 0.148452 Eh
Thermal correction to Energy 0.162702 Eh
Thermal correction to Enthalpy 0.163646 Eh
Thermal correction to Gibbs Free Energy 0.105057 Eh
Sum of electronic and zero-point Energies -1187.999145 Eh
Sum of electronic and thermal Energies -1187.984895 Eh
Sum of electronic and thermal Enthalpies -1187.983951 Eh
Sum of electronic and thermal Free Energies -1188.042540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8622 4.6347 1.2462 4.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5416 -98.7806 -107.7770 17.1695 -12.8210 4.1085

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