GENERAL INFO

Title: 000050861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 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: -897.413306211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8664 1.9333 -1.9328 3.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5314 -82.2097 -87.8753 -2.3885 8.5056 -1.8758

JOB |

Energies

Energy Value Units
SCF Done: -897.413303790 Eh
Zero-point correction 0.243939 Eh
Thermal correction to Energy 0.258564 Eh
Thermal correction to Enthalpy 0.259508 Eh
Thermal correction to Gibbs Free Energy 0.199318 Eh
Sum of electronic and zero-point Energies -897.169365 Eh
Sum of electronic and thermal Energies -897.154740 Eh
Sum of electronic and thermal Enthalpies -897.153795 Eh
Sum of electronic and thermal Free Energies -897.213986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9539 2.2836 -1.3867 3.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9732 -81.5296 -88.8043 -3.6447 7.0083 0.0060

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