GENERAL INFO

Title: 000082248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 N 2 S 6
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: -2650.63347272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.1684 0.0002 1.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1765 -115.4700 -114.0329 0.0016 1.4513 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2650.63344211 Eh
Zero-point correction 0.058960 Eh
Thermal correction to Energy 0.073199 Eh
Thermal correction to Enthalpy 0.074143 Eh
Thermal correction to Gibbs Free Energy 0.015390 Eh
Sum of electronic and zero-point Energies -2650.574482 Eh
Sum of electronic and thermal Energies -2650.560243 Eh
Sum of electronic and thermal Enthalpies -2650.559299 Eh
Sum of electronic and thermal Free Energies -2650.618052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1684 0.0000 1.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0133 -114.7775 -114.1969 0.0001 2.1730 0.0000

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