GENERAL INFO

Title: 000081756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -703.582404142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3102 -0.9363 0.0351 1.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1920 -56.0064 -57.5494 3.7627 -0.0327 -0.1353

JOB |

Energies

Energy Value Units
SCF Done: -703.582399781 Eh
Zero-point correction 0.147750 Eh
Thermal correction to Energy 0.156638 Eh
Thermal correction to Enthalpy 0.157582 Eh
Thermal correction to Gibbs Free Energy 0.112342 Eh
Sum of electronic and zero-point Energies -703.434650 Eh
Sum of electronic and thermal Energies -703.425762 Eh
Sum of electronic and thermal Enthalpies -703.424817 Eh
Sum of electronic and thermal Free Energies -703.470058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2926 -0.9587 0.0677 1.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8120 -56.1118 -57.5541 4.0105 -0.0223 -0.0697

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