GENERAL INFO

Title: 000218893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2OS
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: -1010.62908998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9035 0.1925 2.3015 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1505 -95.5987 -105.7978 -17.3073 -4.9058 0.6119

JOB |

Energies

Energy Value Units
SCF Done: -1010.62906723 Eh
Zero-point correction 0.255868 Eh
Thermal correction to Energy 0.270635 Eh
Thermal correction to Enthalpy 0.271579 Eh
Thermal correction to Gibbs Free Energy 0.210888 Eh
Sum of electronic and zero-point Energies -1010.373200 Eh
Sum of electronic and thermal Energies -1010.358432 Eh
Sum of electronic and thermal Enthalpies -1010.357488 Eh
Sum of electronic and thermal Free Energies -1010.418179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8488 -0.7832 -2.1950 2.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3142 -97.8656 -102.5119 13.9697 -10.7211 -4.1914

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