GENERAL INFO

Title: 000295855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4OS
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: -1040.37594529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 3.1276 -0.3319 3.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0096 -100.7623 -97.6125 -25.2850 4.6228 -0.0500

JOB |

Energies

Energy Value Units
SCF Done: -1040.37591646 Eh
Zero-point correction 0.184787 Eh
Thermal correction to Energy 0.199203 Eh
Thermal correction to Enthalpy 0.200148 Eh
Thermal correction to Gibbs Free Energy 0.142745 Eh
Sum of electronic and zero-point Energies -1040.191130 Eh
Sum of electronic and thermal Energies -1040.176713 Eh
Sum of electronic and thermal Enthalpies -1040.175769 Eh
Sum of electronic and thermal Free Energies -1040.233171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8698 -3.1690 0.0015 3.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4350 -102.6535 -97.7619 25.1124 -0.0059 0.0112

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