GENERAL INFO

Title: 000252366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O4S2
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: -1607.29024182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6069 0.4830 1.0808 1.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1051 -121.8370 -111.4614 -12.3063 6.2124 0.6114

JOB |

Energies

Energy Value Units
SCF Done: -1607.29023525 Eh
Zero-point correction 0.159273 Eh
Thermal correction to Energy 0.176138 Eh
Thermal correction to Enthalpy 0.177082 Eh
Thermal correction to Gibbs Free Energy 0.110871 Eh
Sum of electronic and zero-point Energies -1607.130962 Eh
Sum of electronic and thermal Energies -1607.114097 Eh
Sum of electronic and thermal Enthalpies -1607.113153 Eh
Sum of electronic and thermal Free Energies -1607.179364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7550 0.1520 -0.9396 1.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1669 -117.7810 -114.8316 13.2030 1.2634 -6.4620

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