GENERAL INFO

Title: 000251646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2OS
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: -857.280587057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5651 3.4073 -0.5008 3.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7845 -63.9465 -73.9482 -3.4878 1.9156 -3.4832

JOB |

Energies

Energy Value Units
SCF Done: -857.280596683 Eh
Zero-point correction 0.209952 Eh
Thermal correction to Energy 0.222361 Eh
Thermal correction to Enthalpy 0.223305 Eh
Thermal correction to Gibbs Free Energy 0.171465 Eh
Sum of electronic and zero-point Energies -857.070645 Eh
Sum of electronic and thermal Energies -857.058236 Eh
Sum of electronic and thermal Enthalpies -857.057291 Eh
Sum of electronic and thermal Free Energies -857.109131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3485 3.5004 0.4894 3.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8403 -64.1915 -74.0138 5.7663 2.2977 3.2848

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