GENERAL INFO

Title: 000170747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -704.797633088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0087 -0.9907 0.1444 1.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5901 -55.9266 -61.7693 -7.9930 -1.5710 3.0202

JOB |

Energies

Energy Value Units
SCF Done: -704.797603156 Eh
Zero-point correction 0.168697 Eh
Thermal correction to Energy 0.179456 Eh
Thermal correction to Enthalpy 0.180401 Eh
Thermal correction to Gibbs Free Energy 0.131824 Eh
Sum of electronic and zero-point Energies -704.628907 Eh
Sum of electronic and thermal Energies -704.618147 Eh
Sum of electronic and thermal Enthalpies -704.617203 Eh
Sum of electronic and thermal Free Energies -704.665780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9150 -0.9747 0.4809 1.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1527 -61.7067 -57.7159 5.3575 -5.7676 -3.0443

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