GENERAL INFO

Title: 000248168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4OS
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: -923.738990861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8768 4.5127 1.4753 8.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5096 -60.5843 -78.1295 0.4287 3.8462 4.8645

JOB |

Energies

Energy Value Units
SCF Done: -923.738976877 Eh
Zero-point correction 0.123681 Eh
Thermal correction to Energy 0.134551 Eh
Thermal correction to Enthalpy 0.135495 Eh
Thermal correction to Gibbs Free Energy 0.086706 Eh
Sum of electronic and zero-point Energies -923.615296 Eh
Sum of electronic and thermal Energies -923.604426 Eh
Sum of electronic and thermal Enthalpies -923.603482 Eh
Sum of electronic and thermal Free Energies -923.652271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3223 -5.3906 0.8988 8.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3733 -63.0024 -77.8876 -5.0164 -3.7043 0.1773

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