GENERAL INFO

Title: 000157203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -1058.10581462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3756 2.3679 0.0033 4.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3755 -100.7481 -89.0996 -0.8021 -0.0297 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -1058.10583601 Eh
Zero-point correction 0.155218 Eh
Thermal correction to Energy 0.169178 Eh
Thermal correction to Enthalpy 0.170122 Eh
Thermal correction to Gibbs Free Energy 0.110495 Eh
Sum of electronic and zero-point Energies -1057.950618 Eh
Sum of electronic and thermal Energies -1057.936658 Eh
Sum of electronic and thermal Enthalpies -1057.935714 Eh
Sum of electronic and thermal Free Energies -1057.995341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5454 2.0227 -0.0079 4.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8709 -99.7011 -89.1000 2.5308 -0.0152 -0.0088

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