GENERAL INFO

Title: 000234705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O2S2
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: -1421.16470333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7604 -3.6281 4.8805 7.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2590 -97.6095 -107.0218 4.9593 -8.5541 2.1461

JOB |

Energies

Energy Value Units
SCF Done: -1421.16469487 Eh
Zero-point correction 0.188085 Eh
Thermal correction to Energy 0.205069 Eh
Thermal correction to Enthalpy 0.206013 Eh
Thermal correction to Gibbs Free Energy 0.141977 Eh
Sum of electronic and zero-point Energies -1420.976610 Eh
Sum of electronic and thermal Energies -1420.959626 Eh
Sum of electronic and thermal Enthalpies -1420.958681 Eh
Sum of electronic and thermal Free Energies -1421.022718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7416 4.0118 -4.5861 7.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2740 -98.1173 -106.2126 -2.4693 6.3525 2.7114

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