GENERAL INFO

Title: 000215988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2OS
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: -972.564246130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2381 0.1871 -0.2369 0.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3332 -85.4276 -92.4919 -0.8079 -0.4477 3.7254

JOB |

Energies

Energy Value Units
SCF Done: -972.564239646 Eh
Zero-point correction 0.248575 Eh
Thermal correction to Energy 0.262042 Eh
Thermal correction to Enthalpy 0.262986 Eh
Thermal correction to Gibbs Free Energy 0.206885 Eh
Sum of electronic and zero-point Energies -972.315664 Eh
Sum of electronic and thermal Energies -972.302198 Eh
Sum of electronic and thermal Enthalpies -972.301254 Eh
Sum of electronic and thermal Free Energies -972.357355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2308 -0.1819 -0.2478 0.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2258 -85.1807 -92.8643 -1.7043 0.4031 -3.3589

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