GENERAL INFO

Title: 000220180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2S
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: -937.901557437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0286 -0.1649 -1.0607 1.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3028 -83.7051 -97.0491 -0.0215 2.4165 -2.0285

JOB |

Energies

Energy Value Units
SCF Done: -937.901617035 Eh
Zero-point correction 0.295307 Eh
Thermal correction to Energy 0.310226 Eh
Thermal correction to Enthalpy 0.311170 Eh
Thermal correction to Gibbs Free Energy 0.255561 Eh
Sum of electronic and zero-point Energies -937.606310 Eh
Sum of electronic and thermal Energies -937.591391 Eh
Sum of electronic and thermal Enthalpies -937.590447 Eh
Sum of electronic and thermal Free Energies -937.646056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9759 -0.3369 1.0696 1.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6778 -84.2615 -96.1180 0.0910 2.6482 3.2089

Report data Creative Commons License
This HTML file Creative Commons License