GENERAL INFO

Title: 000059868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -952.743579260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2153 -0.5585 0.8197 1.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9900 -88.6767 -96.5964 -9.0333 -2.1255 0.9086

JOB |

Energies

Energy Value Units
SCF Done: -952.743628900 Eh
Zero-point correction 0.261368 Eh
Thermal correction to Energy 0.276520 Eh
Thermal correction to Enthalpy 0.277464 Eh
Thermal correction to Gibbs Free Energy 0.218721 Eh
Sum of electronic and zero-point Energies -952.482261 Eh
Sum of electronic and thermal Energies -952.467109 Eh
Sum of electronic and thermal Enthalpies -952.466165 Eh
Sum of electronic and thermal Free Energies -952.524908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2222 -0.5155 0.8458 1.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4520 -89.3175 -96.6788 -8.5340 -1.5307 0.5503

Report data Creative Commons License
This HTML file Creative Commons License