GENERAL INFO

Title: 000015325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 N 3 O 4 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: -1130.57542525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2248 3.5296 -3.1910 4.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5358 -94.7012 -92.4569 -0.2168 6.9813 -4.3661

JOB |

Energies

Energy Value Units
SCF Done: -1130.57540422 Eh
Zero-point correction 0.099557 Eh
Thermal correction to Energy 0.112935 Eh
Thermal correction to Enthalpy 0.113879 Eh
Thermal correction to Gibbs Free Energy 0.057167 Eh
Sum of electronic and zero-point Energies -1130.475847 Eh
Sum of electronic and thermal Energies -1130.462469 Eh
Sum of electronic and thermal Enthalpies -1130.461525 Eh
Sum of electronic and thermal Free Energies -1130.518237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0355 -4.0219 -2.6252 4.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8976 -93.7901 -94.3260 -1.9041 -7.0341 3.8456

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