GENERAL INFO

Title: 000258506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5OS
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: -1095.62680717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3817 6.7390 1.6309 7.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3780 -95.6048 -105.2725 6.5558 -15.4639 -1.9985

JOB |

Energies

Energy Value Units
SCF Done: -1095.62677760 Eh
Zero-point correction 0.202198 Eh
Thermal correction to Energy 0.217785 Eh
Thermal correction to Enthalpy 0.218729 Eh
Thermal correction to Gibbs Free Energy 0.157791 Eh
Sum of electronic and zero-point Energies -1095.424580 Eh
Sum of electronic and thermal Energies -1095.408993 Eh
Sum of electronic and thermal Enthalpies -1095.408049 Eh
Sum of electronic and thermal Free Energies -1095.468987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4756 -6.3445 -3.3641 7.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8442 -104.2423 -104.6636 -1.4300 17.1631 4.8126

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