GENERAL INFO

Title: 000229273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141720
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: -1000.06743939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7324 -0.1325 0.2084 2.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0189 -75.5366 -83.0552 11.2752 -0.3966 0.9640

JOB |

Energies

Energy Value Units
SCF Done: -1000.06743673 Eh
Zero-point correction 0.148504 Eh
Thermal correction to Energy 0.161448 Eh
Thermal correction to Enthalpy 0.162393 Eh
Thermal correction to Gibbs Free Energy 0.107507 Eh
Sum of electronic and zero-point Energies -999.918933 Eh
Sum of electronic and thermal Energies -999.905988 Eh
Sum of electronic and thermal Enthalpies -999.905044 Eh
Sum of electronic and thermal Free Energies -999.959930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7422 -0.0717 0.0046 2.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9687 -75.0457 -83.0427 11.1051 -0.0551 0.0143

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