GENERAL INFO

Title: 000104807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -705.959874322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3728 1.0950 -1.0303 2.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9237 -59.1128 -56.9405 -2.5000 8.1549 5.4787

JOB |

Energies

Energy Value Units
SCF Done: -705.959838139 Eh
Zero-point correction 0.190162 Eh
Thermal correction to Energy 0.201781 Eh
Thermal correction to Enthalpy 0.202725 Eh
Thermal correction to Gibbs Free Energy 0.151231 Eh
Sum of electronic and zero-point Energies -705.769676 Eh
Sum of electronic and thermal Energies -705.758057 Eh
Sum of electronic and thermal Enthalpies -705.757113 Eh
Sum of electronic and thermal Free Energies -705.808607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3865 -0.9448 -1.1413 2.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1974 -57.4334 -59.0302 -1.4616 -9.1497 -5.5537

Report data Creative Commons License
This HTML file Creative Commons License