GENERAL INFO

Title: 000276774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5S
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: -1021.70901989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5296 0.4498 -1.2505 3.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0807 -95.2164 -94.9369 -6.1972 8.7452 -3.2294

JOB |

Energies

Energy Value Units
SCF Done: -1021.70900365 Eh
Zero-point correction 0.218000 Eh
Thermal correction to Energy 0.233573 Eh
Thermal correction to Enthalpy 0.234517 Eh
Thermal correction to Gibbs Free Energy 0.174706 Eh
Sum of electronic and zero-point Energies -1021.491004 Eh
Sum of electronic and thermal Energies -1021.475431 Eh
Sum of electronic and thermal Enthalpies -1021.474487 Eh
Sum of electronic and thermal Free Energies -1021.534298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5369 -1.2323 0.4427 3.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1964 -92.0631 -97.8852 9.7470 -3.7663 -1.1121

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