GENERAL INFO

Title: 000141137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 S 1
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: -624.992348522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7240 -1.0915 -0.4502 2.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8942 -47.1081 -42.7652 4.7631 -0.8889 3.1956

JOB |

Energies

Energy Value Units
SCF Done: -624.992360628 Eh
Zero-point correction 0.090315 Eh
Thermal correction to Energy 0.096459 Eh
Thermal correction to Enthalpy 0.097403 Eh
Thermal correction to Gibbs Free Energy 0.060258 Eh
Sum of electronic and zero-point Energies -624.902046 Eh
Sum of electronic and thermal Energies -624.895902 Eh
Sum of electronic and thermal Enthalpies -624.894958 Eh
Sum of electronic and thermal Free Energies -624.932103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9047 0.7914 0.3343 2.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6946 -47.9989 -43.2972 -4.2061 0.5047 3.7099

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