GENERAL INFO

Title: 000249591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2OS
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: -858.430978775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3867 1.1546 1.6111 2.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0481 -83.4882 -75.0354 1.4297 1.7130 -0.9018

JOB |

Energies

Energy Value Units
SCF Done: -858.430961022 Eh
Zero-point correction 0.227214 Eh
Thermal correction to Energy 0.240303 Eh
Thermal correction to Enthalpy 0.241247 Eh
Thermal correction to Gibbs Free Energy 0.189522 Eh
Sum of electronic and zero-point Energies -858.203747 Eh
Sum of electronic and thermal Energies -858.190658 Eh
Sum of electronic and thermal Enthalpies -858.189714 Eh
Sum of electronic and thermal Free Energies -858.241439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2598 0.3213 -1.5453 2.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9187 -71.9369 -74.7703 1.3163 0.1125 1.5580

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