GENERAL INFO

Title: 000229036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2OS4
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: -2047.56350335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 2.4929 -1.7375 3.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1711 -111.2440 -115.0308 -0.0106 0.0096 -4.6461

JOB |

Energies

Energy Value Units
SCF Done: -2047.56346992 Eh
Zero-point correction 0.143949 Eh
Thermal correction to Energy 0.158646 Eh
Thermal correction to Enthalpy 0.159591 Eh
Thermal correction to Gibbs Free Energy 0.097643 Eh
Sum of electronic and zero-point Energies -2047.419520 Eh
Sum of electronic and thermal Energies -2047.404823 Eh
Sum of electronic and thermal Enthalpies -2047.403879 Eh
Sum of electronic and thermal Free Energies -2047.465827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.7416 1.3108 3.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1748 -108.9692 -116.1855 -0.0017 0.0110 4.2512

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