GENERAL INFO

Title: 000245692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O2S
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: -1039.41448150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8121 -2.8211 1.2617 7.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2040 -81.2667 -90.5712 -0.4536 -5.1292 -1.8063

JOB |

Energies

Energy Value Units
SCF Done: -1039.41449954 Eh
Zero-point correction 0.177442 Eh
Thermal correction to Energy 0.192574 Eh
Thermal correction to Enthalpy 0.193518 Eh
Thermal correction to Gibbs Free Energy 0.134473 Eh
Sum of electronic and zero-point Energies -1039.237058 Eh
Sum of electronic and thermal Energies -1039.221925 Eh
Sum of electronic and thermal Enthalpies -1039.220981 Eh
Sum of electronic and thermal Free Energies -1039.280027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3628 -3.8285 -0.9058 7.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5587 -81.5596 -89.6473 -3.8985 -4.8613 1.5160

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