GENERAL INFO

Title: 000145816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 O 2 S 1
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: -1171.99413618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0146 0.4396 0.0579 6.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3609 -110.7746 -110.7565 -11.0722 6.9975 -2.8786

JOB |

Energies

Energy Value Units
SCF Done: -1171.99417802 Eh
Zero-point correction 0.230781 Eh
Thermal correction to Energy 0.247150 Eh
Thermal correction to Enthalpy 0.248094 Eh
Thermal correction to Gibbs Free Energy 0.186306 Eh
Sum of electronic and zero-point Energies -1171.763397 Eh
Sum of electronic and thermal Energies -1171.747028 Eh
Sum of electronic and thermal Enthalpies -1171.746084 Eh
Sum of electronic and thermal Free Energies -1171.807872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7137 1.8971 -0.3477 6.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0834 -113.8792 -111.0907 2.2065 6.9517 1.6689

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