GENERAL INFO

Title: 000211106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3S
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: -989.570379517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0957 -1.1460 0.3647 7.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7259 -87.8272 -99.8235 -1.5057 0.4633 -0.9414

JOB |

Energies

Energy Value Units
SCF Done: -989.570368244 Eh
Zero-point correction 0.242471 Eh
Thermal correction to Energy 0.257595 Eh
Thermal correction to Enthalpy 0.258539 Eh
Thermal correction to Gibbs Free Energy 0.200008 Eh
Sum of electronic and zero-point Energies -989.327898 Eh
Sum of electronic and thermal Energies -989.312773 Eh
Sum of electronic and thermal Enthalpies -989.311829 Eh
Sum of electronic and thermal Free Energies -989.370360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0722 1.3312 -0.1072 7.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3945 -87.5250 -99.8235 1.5999 0.0167 -1.1213

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