GENERAL INFO

Title: 000090546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 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: -889.827824298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6064 -0.5789 -3.2485 3.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6152 -68.4168 -63.4862 5.2796 -8.3947 6.0850

JOB |

Energies

Energy Value Units
SCF Done: -889.827860725 Eh
Zero-point correction 0.130512 Eh
Thermal correction to Energy 0.142022 Eh
Thermal correction to Enthalpy 0.142966 Eh
Thermal correction to Gibbs Free Energy 0.091598 Eh
Sum of electronic and zero-point Energies -889.697349 Eh
Sum of electronic and thermal Energies -889.685839 Eh
Sum of electronic and thermal Enthalpies -889.684895 Eh
Sum of electronic and thermal Free Energies -889.736263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5962 -0.4093 -3.2760 3.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9461 -64.8176 -62.4769 7.0733 9.0724 -1.9330

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