GENERAL INFO

Title: 000262391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168456
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: -1000.09470035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4365 6.6964 0.1351 7.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3693 -67.6296 -82.7704 9.2088 0.2228 0.2622

JOB |

Energies

Energy Value Units
SCF Done: -1000.09469065 Eh
Zero-point correction 0.150250 Eh
Thermal correction to Energy 0.163005 Eh
Thermal correction to Enthalpy 0.163949 Eh
Thermal correction to Gibbs Free Energy 0.110985 Eh
Sum of electronic and zero-point Energies -999.944441 Eh
Sum of electronic and thermal Energies -999.931686 Eh
Sum of electronic and thermal Enthalpies -999.930742 Eh
Sum of electronic and thermal Free Energies -999.983706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7559 6.5240 -0.0039 7.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2049 -66.9350 -82.7747 9.0521 -0.0001 -0.0216

Report data Creative Commons License
This HTML file Creative Commons License