GENERAL INFO

Title: 000248837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H6N4S
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: -696.448799866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2063 -1.6931 3.5637 13.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3672 -54.1264 -41.6644 -2.8197 4.8453 4.2450

JOB |

Energies

Energy Value Units
SCF Done: -696.448786574 Eh
Zero-point correction 0.095306 Eh
Thermal correction to Energy 0.104570 Eh
Thermal correction to Enthalpy 0.105514 Eh
Thermal correction to Gibbs Free Energy 0.059401 Eh
Sum of electronic and zero-point Energies -696.353481 Eh
Sum of electronic and thermal Energies -696.344217 Eh
Sum of electronic and thermal Enthalpies -696.343273 Eh
Sum of electronic and thermal Free Energies -696.389385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7826 -0.0953 0.0271 13.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2375 -39.1876 -53.8745 0.0596 -0.1379 -0.0927

Report data Creative Commons License
This HTML file Creative Commons License