GENERAL INFO

Title: 000236288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2S
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: -897.468477571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0247 -2.3384 0.5879 3.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5050 -86.6880 -87.8241 1.1488 1.2623 0.1644

JOB |

Energies

Energy Value Units
SCF Done: -897.468475607 Eh
Zero-point correction 0.240408 Eh
Thermal correction to Energy 0.254286 Eh
Thermal correction to Enthalpy 0.255230 Eh
Thermal correction to Gibbs Free Energy 0.197511 Eh
Sum of electronic and zero-point Energies -897.228068 Eh
Sum of electronic and thermal Energies -897.214189 Eh
Sum of electronic and thermal Enthalpies -897.213245 Eh
Sum of electronic and thermal Free Energies -897.270964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9956 2.4126 0.3320 3.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6149 -86.3820 -87.8276 0.1062 -1.2679 -0.3887

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