GENERAL INFO

Title: 000101214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4 O 4 S 2
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: -1623.40451666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0241 -4.1091 0.0930 4.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9540 -121.3614 -121.8866 -0.3230 4.9945 -0.0648

JOB |

Energies

Energy Value Units
SCF Done: -1623.40448371 Eh
Zero-point correction 0.152394 Eh
Thermal correction to Energy 0.168798 Eh
Thermal correction to Enthalpy 0.169742 Eh
Thermal correction to Gibbs Free Energy 0.105563 Eh
Sum of electronic and zero-point Energies -1623.252090 Eh
Sum of electronic and thermal Energies -1623.235685 Eh
Sum of electronic and thermal Enthalpies -1623.234741 Eh
Sum of electronic and thermal Free Energies -1623.298921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0898 4.1062 -0.1464 4.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5840 -123.6366 -122.2219 -0.1625 -4.1963 -0.2683

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