GENERAL INFO

Title: 000157202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95141
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: -1058.10416264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3729 2.2547 -0.5285 4.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2250 -100.0319 -88.8221 1.7003 3.3858 1.3913

JOB |

Energies

Energy Value Units
SCF Done: -1058.10416284 Eh
Zero-point correction 0.155791 Eh
Thermal correction to Energy 0.170193 Eh
Thermal correction to Enthalpy 0.171137 Eh
Thermal correction to Gibbs Free Energy 0.114102 Eh
Sum of electronic and zero-point Energies -1057.948372 Eh
Sum of electronic and thermal Energies -1057.933970 Eh
Sum of electronic and thermal Enthalpies -1057.933026 Eh
Sum of electronic and thermal Free Energies -1057.990061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4226 2.1728 -0.5521 4.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7053 -99.4340 -88.6011 1.4007 2.2560 0.6043

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