GENERAL INFO

Title: 000087862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56878
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: -704.795283449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3818 -0.9371 -0.1894 1.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9775 -57.1040 -60.9433 9.3197 -0.0871 2.1099

JOB |

Energies

Energy Value Units
SCF Done: -704.795287567 Eh
Zero-point correction 0.169232 Eh
Thermal correction to Energy 0.180192 Eh
Thermal correction to Enthalpy 0.181136 Eh
Thermal correction to Gibbs Free Energy 0.131287 Eh
Sum of electronic and zero-point Energies -704.626056 Eh
Sum of electronic and thermal Energies -704.615095 Eh
Sum of electronic and thermal Enthalpies -704.614151 Eh
Sum of electronic and thermal Free Energies -704.664001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3285 -0.8752 0.5405 1.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0156 -59.7925 -59.4807 -8.7682 2.9219 -2.2780

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