GENERAL INFO

Title: 000257572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161740
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: -1113.31850622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8353 -2.0757 0.0872 6.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4904 -96.2801 -94.4124 2.3227 -0.3211 0.2141

JOB |

Energies

Energy Value Units
SCF Done: -1113.31850457 Eh
Zero-point correction 0.159539 Eh
Thermal correction to Energy 0.174210 Eh
Thermal correction to Enthalpy 0.175154 Eh
Thermal correction to Gibbs Free Energy 0.117493 Eh
Sum of electronic and zero-point Energies -1113.158966 Eh
Sum of electronic and thermal Energies -1113.144295 Eh
Sum of electronic and thermal Enthalpies -1113.143350 Eh
Sum of electronic and thermal Free Energies -1113.201011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8644 -1.9940 0.0051 6.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2722 -95.9316 -94.4036 2.5932 -0.0584 0.0760

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