GENERAL INFO

Title: 000240888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5S
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: -1100.20628586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2817 -3.3237 0.9707 4.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0428 -106.7362 -110.0054 -8.8051 4.8377 -2.5854

JOB |

Energies

Energy Value Units
SCF Done: -1100.20633811 Eh
Zero-point correction 0.275885 Eh
Thermal correction to Energy 0.293995 Eh
Thermal correction to Enthalpy 0.294939 Eh
Thermal correction to Gibbs Free Energy 0.228203 Eh
Sum of electronic and zero-point Energies -1099.930453 Eh
Sum of electronic and thermal Energies -1099.912343 Eh
Sum of electronic and thermal Enthalpies -1099.911399 Eh
Sum of electronic and thermal Free Energies -1099.978135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3176 3.4364 -0.1290 4.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5385 -104.1713 -111.3056 -9.3223 -0.5292 -0.7815

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