GENERAL INFO

Title: 000022772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 N 2 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: -1020.59885673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8524 0.0029 1.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5611 -57.3092 -54.8682 -0.0003 0.0094 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1020.59885675 Eh
Zero-point correction 0.044912 Eh
Thermal correction to Energy 0.052479 Eh
Thermal correction to Enthalpy 0.053423 Eh
Thermal correction to Gibbs Free Energy 0.010876 Eh
Sum of electronic and zero-point Energies -1020.553945 Eh
Sum of electronic and thermal Energies -1020.546378 Eh
Sum of electronic and thermal Enthalpies -1020.545434 Eh
Sum of electronic and thermal Free Energies -1020.587981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8523 0.0051 1.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5611 -58.4386 -54.8682 0.0000 -0.0113 0.0052

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