GENERAL INFO

Title: 000211062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N2O4S3
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: -1759.31836369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0822 -1.2227 -6.3873 6.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8549 -100.6617 -98.8525 4.3677 0.1219 -5.7339

JOB |

Energies

Energy Value Units
SCF Done: -1759.31835964 Eh
Zero-point correction 0.110170 Eh
Thermal correction to Energy 0.125871 Eh
Thermal correction to Enthalpy 0.126815 Eh
Thermal correction to Gibbs Free Energy 0.065774 Eh
Sum of electronic and zero-point Energies -1759.208190 Eh
Sum of electronic and thermal Energies -1759.192489 Eh
Sum of electronic and thermal Enthalpies -1759.191544 Eh
Sum of electronic and thermal Free Energies -1759.252586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1675 1.2982 6.3707 6.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9983 -100.8311 -99.7689 -4.1812 0.0082 -6.3138

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