GENERAL INFO

Title: 000261600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O4S
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: -1212.90036734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2175 5.5442 -0.5561 5.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1202 -115.1021 -109.4746 12.9440 1.6973 -5.5659

JOB |

Energies

Energy Value Units
SCF Done: -1212.90034358 Eh
Zero-point correction 0.228397 Eh
Thermal correction to Energy 0.244417 Eh
Thermal correction to Enthalpy 0.245361 Eh
Thermal correction to Gibbs Free Energy 0.185042 Eh
Sum of electronic and zero-point Energies -1212.671946 Eh
Sum of electronic and thermal Energies -1212.655927 Eh
Sum of electronic and thermal Enthalpies -1212.654982 Eh
Sum of electronic and thermal Free Energies -1212.715301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3199 -4.9919 2.3806 5.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0976 -118.7131 -107.1272 -13.5519 1.8299 -1.1838

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