GENERAL INFO

Title: 000126213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 3 S 3
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: -1835.40614036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1700 -3.6978 0.3591 3.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0783 -115.6914 -115.0253 -5.1475 -7.3520 4.7164

JOB |

Energies

Energy Value Units
SCF Done: -1835.40610313 Eh
Zero-point correction 0.109531 Eh
Thermal correction to Energy 0.126110 Eh
Thermal correction to Enthalpy 0.127055 Eh
Thermal correction to Gibbs Free Energy 0.061642 Eh
Sum of electronic and zero-point Energies -1835.296572 Eh
Sum of electronic and thermal Energies -1835.279993 Eh
Sum of electronic and thermal Enthalpies -1835.279049 Eh
Sum of electronic and thermal Free Energies -1835.344461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6720 -3.6585 1.1568 3.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6395 -111.7188 -117.5851 -5.1099 -6.2678 4.5262

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