GENERAL INFO

Title: 000100595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -1056.80388650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7974 2.6660 -0.0064 3.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1674 -81.8532 -88.8729 -11.8750 -0.0068 -0.0191

JOB |

Energies

Energy Value Units
SCF Done: -1056.80387901 Eh
Zero-point correction 0.131805 Eh
Thermal correction to Energy 0.145000 Eh
Thermal correction to Enthalpy 0.145944 Eh
Thermal correction to Gibbs Free Energy 0.090879 Eh
Sum of electronic and zero-point Energies -1056.672074 Eh
Sum of electronic and thermal Energies -1056.658879 Eh
Sum of electronic and thermal Enthalpies -1056.657935 Eh
Sum of electronic and thermal Free Energies -1056.713000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7396 2.7040 -0.0049 3.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6008 -81.0242 -88.8729 -10.9173 0.0079 -0.0033

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