GENERAL INFO

Title: 000181605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 O 1 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: -926.205632931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7189 3.1095 -0.5814 3.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6557 -73.9537 -78.5647 -5.0306 -0.2235 -0.6828

JOB |

Energies

Energy Value Units
SCF Done: -926.205625733 Eh
Zero-point correction 0.167946 Eh
Thermal correction to Energy 0.180491 Eh
Thermal correction to Enthalpy 0.181435 Eh
Thermal correction to Gibbs Free Energy 0.129386 Eh
Sum of electronic and zero-point Energies -926.037679 Eh
Sum of electronic and thermal Energies -926.025135 Eh
Sum of electronic and thermal Enthalpies -926.024190 Eh
Sum of electronic and thermal Free Energies -926.076240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8308 -3.0992 0.0065 3.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9139 -73.2112 -78.7615 -5.8030 0.0184 -0.0140

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