GENERAL INFO

Title: 000274137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170093
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: -1000.11738464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2234 1.5172 3.2394 4.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7238 -84.5719 -95.7601 -9.8161 -23.3017 -4.8596

JOB |

Energies

Energy Value Units
SCF Done: -1000.11742031 Eh
Zero-point correction 0.146968 Eh
Thermal correction to Energy 0.158376 Eh
Thermal correction to Enthalpy 0.159320 Eh
Thermal correction to Gibbs Free Energy 0.108546 Eh
Sum of electronic and zero-point Energies -999.970453 Eh
Sum of electronic and thermal Energies -999.959044 Eh
Sum of electronic and thermal Enthalpies -999.958100 Eh
Sum of electronic and thermal Free Energies -1000.008874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6118 -3.3044 0.0200 4.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8292 -92.0605 -82.8528 -29.7675 0.0676 -0.0084

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