GENERAL INFO

Title: 000095870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 S 3
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: -1459.12851561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6806 -1.3852 -0.0003 2.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6667 -73.8827 -76.5837 -12.8373 -0.0661 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1459.12851878 Eh
Zero-point correction 0.101413 Eh
Thermal correction to Energy 0.110885 Eh
Thermal correction to Enthalpy 0.111829 Eh
Thermal correction to Gibbs Free Energy 0.065704 Eh
Sum of electronic and zero-point Energies -1459.027106 Eh
Sum of electronic and thermal Energies -1459.017634 Eh
Sum of electronic and thermal Enthalpies -1459.016689 Eh
Sum of electronic and thermal Free Energies -1459.062815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2312 1.7960 -0.0006 2.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7224 -67.5990 -76.5835 9.5395 0.0064 0.0135

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