GENERAL INFO

Title: 000231063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4N2O3S2
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: -1247.11596123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2006 -2.0565 -2.4454 5.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9010 -73.8831 -78.3685 8.1890 4.6614 2.1224

JOB |

Energies

Energy Value Units
SCF Done: -1247.11593402 Eh
Zero-point correction 0.077237 Eh
Thermal correction to Energy 0.088851 Eh
Thermal correction to Enthalpy 0.089795 Eh
Thermal correction to Gibbs Free Energy 0.037460 Eh
Sum of electronic and zero-point Energies -1247.038697 Eh
Sum of electronic and thermal Energies -1247.027083 Eh
Sum of electronic and thermal Enthalpies -1247.026139 Eh
Sum of electronic and thermal Free Energies -1247.078474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4200 2.8689 0.2961 5.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9321 -73.3517 -78.4341 -10.4582 1.8043 -2.1757

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