GENERAL INFO

Title: 000102154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 3 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: -760.064941083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7861 -0.5158 -1.2666 2.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9435 -55.1771 -64.9971 2.9003 -0.2743 -3.1001

JOB |

Energies

Energy Value Units
SCF Done: -760.064958495 Eh
Zero-point correction 0.185308 Eh
Thermal correction to Energy 0.197958 Eh
Thermal correction to Enthalpy 0.198902 Eh
Thermal correction to Gibbs Free Energy 0.145322 Eh
Sum of electronic and zero-point Energies -759.879651 Eh
Sum of electronic and thermal Energies -759.867000 Eh
Sum of electronic and thermal Enthalpies -759.866056 Eh
Sum of electronic and thermal Free Energies -759.919636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7810 0.9098 1.0298 2.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6069 -56.7074 -62.4232 -2.6529 0.6244 -4.8838

Report data Creative Commons License
This HTML file Creative Commons License