GENERAL INFO

Title: 000237307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5S
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: -1060.95088251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6632 -3.4759 0.3053 4.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5552 -98.7319 -104.6609 -13.3048 -3.9027 0.7567

JOB |

Energies

Energy Value Units
SCF Done: -1060.95087540 Eh
Zero-point correction 0.248432 Eh
Thermal correction to Energy 0.265129 Eh
Thermal correction to Enthalpy 0.266073 Eh
Thermal correction to Gibbs Free Energy 0.202777 Eh
Sum of electronic and zero-point Energies -1060.702443 Eh
Sum of electronic and thermal Energies -1060.685746 Eh
Sum of electronic and thermal Enthalpies -1060.684802 Eh
Sum of electronic and thermal Free Energies -1060.748098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8270 3.3233 -0.4798 4.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0244 -96.7633 -104.7190 13.2439 3.3438 0.9495

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