GENERAL INFO

Title: 000262393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4OS
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: -926.217309648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4866 -4.7360 0.0199 5.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2690 -71.7020 -78.7473 8.0988 -0.8168 0.5271

JOB |

Energies

Energy Value Units
SCF Done: -926.217325968 Eh
Zero-point correction 0.170202 Eh
Thermal correction to Energy 0.182962 Eh
Thermal correction to Enthalpy 0.183906 Eh
Thermal correction to Gibbs Free Energy 0.131000 Eh
Sum of electronic and zero-point Energies -926.047124 Eh
Sum of electronic and thermal Energies -926.034364 Eh
Sum of electronic and thermal Enthalpies -926.033420 Eh
Sum of electronic and thermal Free Energies -926.086326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1297 4.9781 0.0958 5.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9444 -71.2590 -78.7708 8.1494 1.0104 -0.3821

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