GENERAL INFO

Title: 000241013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O2S
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: -1000.16328194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9535 4.2724 0.8370 6.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1715 -77.1870 -85.5179 8.9778 0.4201 2.5722

JOB |

Energies

Energy Value Units
SCF Done: -1000.16325870 Eh
Zero-point correction 0.149966 Eh
Thermal correction to Energy 0.163306 Eh
Thermal correction to Enthalpy 0.164250 Eh
Thermal correction to Gibbs Free Energy 0.108044 Eh
Sum of electronic and zero-point Energies -1000.013293 Eh
Sum of electronic and thermal Energies -999.999953 Eh
Sum of electronic and thermal Enthalpies -999.999009 Eh
Sum of electronic and thermal Free Energies -1000.055215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8215 4.4989 -0.0084 6.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6428 -75.9038 -86.1823 7.1020 0.0864 -0.0128

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