GENERAL INFO

Title: 000270929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5OS
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: -1056.35261561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2450 -2.3772 -3.3083 4.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0749 -99.6656 -95.7455 -0.3424 14.1990 -2.9675

JOB |

Energies

Energy Value Units
SCF Done: -1056.35261297 Eh
Zero-point correction 0.172621 Eh
Thermal correction to Energy 0.187130 Eh
Thermal correction to Enthalpy 0.188074 Eh
Thermal correction to Gibbs Free Energy 0.128919 Eh
Sum of electronic and zero-point Energies -1056.179992 Eh
Sum of electronic and thermal Energies -1056.165483 Eh
Sum of electronic and thermal Enthalpies -1056.164539 Eh
Sum of electronic and thermal Free Energies -1056.223694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6434 2.1847 -3.1426 4.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6869 -98.4696 -97.3206 -1.1653 -12.3512 2.2800

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