GENERAL INFO

Title: 000216947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2S
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: -703.593142496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3712 -3.2676 -0.3117 3.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7974 -52.8609 -57.9870 -0.1267 0.1792 1.0840

JOB |

Energies

Energy Value Units
SCF Done: -703.593155051 Eh
Zero-point correction 0.149056 Eh
Thermal correction to Energy 0.157826 Eh
Thermal correction to Enthalpy 0.158770 Eh
Thermal correction to Gibbs Free Energy 0.115108 Eh
Sum of electronic and zero-point Energies -703.444099 Eh
Sum of electronic and thermal Energies -703.435329 Eh
Sum of electronic and thermal Enthalpies -703.434385 Eh
Sum of electronic and thermal Free Energies -703.478047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3663 -3.2807 -0.1225 3.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6439 -52.8478 -58.0638 -0.8500 0.1641 1.0287

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