GENERAL INFO

Title: 000158864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 3 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: -982.968762363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4426 -3.3168 -0.7691 5.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9602 -96.3586 -84.1999 0.6692 -0.2180 1.5857

JOB |

Energies

Energy Value Units
SCF Done: -982.968730032 Eh
Zero-point correction 0.151305 Eh
Thermal correction to Energy 0.164911 Eh
Thermal correction to Enthalpy 0.165856 Eh
Thermal correction to Gibbs Free Energy 0.109736 Eh
Sum of electronic and zero-point Energies -982.817425 Eh
Sum of electronic and thermal Energies -982.803819 Eh
Sum of electronic and thermal Enthalpies -982.802874 Eh
Sum of electronic and thermal Free Energies -982.858994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8641 2.5641 -1.0474 5.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7152 -94.8753 -83.8147 4.6348 0.9335 -0.9576

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