GENERAL INFO

Title: 000292840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O4S2
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: -1517.18750230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -6.4472 -0.0004 6.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7949 -106.0388 -109.2930 0.0023 1.8440 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1517.18751103 Eh
Zero-point correction 0.197995 Eh
Thermal correction to Energy 0.215233 Eh
Thermal correction to Enthalpy 0.216178 Eh
Thermal correction to Gibbs Free Energy 0.152706 Eh
Sum of electronic and zero-point Energies -1516.989516 Eh
Sum of electronic and thermal Energies -1516.972278 Eh
Sum of electronic and thermal Enthalpies -1516.971333 Eh
Sum of electronic and thermal Free Energies -1517.034805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0014 6.4471 6.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7666 -109.3208 -103.7307 -2.1623 -0.0019 -0.0026

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