GENERAL INFO

Title: 000287800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N3S
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: -953.943934604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5338 5.1931 -0.4142 5.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5565 -96.8229 -94.8919 -9.1993 2.4292 2.2319

JOB |

Energies

Energy Value Units
SCF Done: -953.943930604 Eh
Zero-point correction 0.286679 Eh
Thermal correction to Energy 0.300961 Eh
Thermal correction to Enthalpy 0.301905 Eh
Thermal correction to Gibbs Free Energy 0.245346 Eh
Sum of electronic and zero-point Energies -953.657252 Eh
Sum of electronic and thermal Energies -953.642970 Eh
Sum of electronic and thermal Enthalpies -953.642026 Eh
Sum of electronic and thermal Free Energies -953.698585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7440 -5.1404 0.1676 5.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0260 -95.1149 -94.7065 9.0883 -1.9815 2.1039

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