GENERAL INFO

Title: 000214660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O3S
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: -1113.07595833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9293 -0.5486 1.5015 10.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2716 -104.7357 -87.8995 1.6591 -13.8319 -0.8667

JOB |

Energies

Energy Value Units
SCF Done: -1113.07592895 Eh
Zero-point correction 0.152450 Eh
Thermal correction to Energy 0.168955 Eh
Thermal correction to Enthalpy 0.169900 Eh
Thermal correction to Gibbs Free Energy 0.104552 Eh
Sum of electronic and zero-point Energies -1112.923479 Eh
Sum of electronic and thermal Energies -1112.906974 Eh
Sum of electronic and thermal Enthalpies -1112.906029 Eh
Sum of electronic and thermal Free Energies -1112.971377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8859 -1.3536 1.2574 10.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9965 -104.1932 -88.2077 -2.6834 12.7629 -3.1144

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