GENERAL INFO

Title: 000027740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -877.786156554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7933 0.9215 -0.7412 1.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5349 -88.4745 -78.5708 3.6765 -1.1942 0.9054

JOB |

Energies

Energy Value Units
SCF Done: -877.786106090 Eh
Zero-point correction 0.271780 Eh
Thermal correction to Energy 0.285366 Eh
Thermal correction to Enthalpy 0.286310 Eh
Thermal correction to Gibbs Free Energy 0.230744 Eh
Sum of electronic and zero-point Energies -877.514326 Eh
Sum of electronic and thermal Energies -877.500740 Eh
Sum of electronic and thermal Enthalpies -877.499796 Eh
Sum of electronic and thermal Free Energies -877.555362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7573 0.2134 1.1870 1.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6222 -83.5708 -83.3417 -1.9375 -3.7292 -4.8849

Report data Creative Commons License
This HTML file Creative Commons License