GENERAL INFO

Title: 000245816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2N2S3
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: -1456.66758817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5047 -2.9751 1.1987 3.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7988 -80.9917 -76.2679 -3.5835 -0.0077 4.5136

JOB |

Energies

Energy Value Units
SCF Done: -1456.66758295 Eh
Zero-point correction 0.054574 Eh
Thermal correction to Energy 0.063887 Eh
Thermal correction to Enthalpy 0.064831 Eh
Thermal correction to Gibbs Free Energy 0.018300 Eh
Sum of electronic and zero-point Energies -1456.613009 Eh
Sum of electronic and thermal Energies -1456.603696 Eh
Sum of electronic and thermal Enthalpies -1456.602752 Eh
Sum of electronic and thermal Free Energies -1456.649283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6591 -2.2460 -2.1798 3.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3382 -81.7375 -78.1335 2.1160 1.7454 -5.6207

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