GENERAL INFO

Title: 000270029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O4S
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: -1211.57012437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7978 -0.3326 7.1078 7.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1935 -113.4970 -107.0272 25.9054 8.4503 1.7892

JOB |

Energies

Energy Value Units
SCF Done: -1211.57011693 Eh
Zero-point correction 0.200731 Eh
Thermal correction to Energy 0.218008 Eh
Thermal correction to Enthalpy 0.218952 Eh
Thermal correction to Gibbs Free Energy 0.154267 Eh
Sum of electronic and zero-point Energies -1211.369386 Eh
Sum of electronic and thermal Energies -1211.352109 Eh
Sum of electronic and thermal Enthalpies -1211.351165 Eh
Sum of electronic and thermal Free Energies -1211.415850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6924 -0.3123 -7.1494 7.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3223 -112.2149 -108.0506 -26.9019 6.5560 -2.0109

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