GENERAL INFO

Title: 000028311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -585.816811205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6154 0.4477 -0.5765 6.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8853 -38.9037 -35.2166 -0.8961 -0.2174 0.4010

JOB |

Energies

Energy Value Units
SCF Done: -585.816830593 Eh
Zero-point correction 0.063103 Eh
Thermal correction to Energy 0.069603 Eh
Thermal correction to Enthalpy 0.070547 Eh
Thermal correction to Gibbs Free Energy 0.031876 Eh
Sum of electronic and zero-point Energies -585.753727 Eh
Sum of electronic and thermal Energies -585.747228 Eh
Sum of electronic and thermal Enthalpies -585.746284 Eh
Sum of electronic and thermal Free Energies -585.784955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6527 0.1974 0.0013 6.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8737 -39.1717 -35.1404 1.6665 0.0435 0.0021

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