GENERAL INFO

Title: 000100318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 4 O 2 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: -1112.97232327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8253 6.4149 -1.7185 7.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3730 -99.6385 -100.1039 8.9274 -0.1296 -0.3265

JOB |

Energies

Energy Value Units
SCF Done: -1112.97232447 Eh
Zero-point correction 0.143587 Eh
Thermal correction to Energy 0.156813 Eh
Thermal correction to Enthalpy 0.157757 Eh
Thermal correction to Gibbs Free Energy 0.101047 Eh
Sum of electronic and zero-point Energies -1112.828737 Eh
Sum of electronic and thermal Energies -1112.815512 Eh
Sum of electronic and thermal Enthalpies -1112.814567 Eh
Sum of electronic and thermal Free Energies -1112.871277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6598 6.0851 -0.0050 7.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9012 -94.8066 -100.3803 9.3678 -0.3547 -0.0398

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