GENERAL INFO

Title: 000156647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 N 4 O 1 S 1
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: -845.231012909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9625 2.4547 -0.0003 5.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5245 -74.0639 -63.0389 9.3714 -0.0017 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -845.230992841 Eh
Zero-point correction 0.066922 Eh
Thermal correction to Energy 0.074359 Eh
Thermal correction to Enthalpy 0.075303 Eh
Thermal correction to Gibbs Free Energy 0.034146 Eh
Sum of electronic and zero-point Energies -845.164070 Eh
Sum of electronic and thermal Energies -845.156634 Eh
Sum of electronic and thermal Enthalpies -845.155690 Eh
Sum of electronic and thermal Free Energies -845.196847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3095 -1.5685 0.0003 5.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0798 -70.6176 -63.0386 -12.1694 0.0012 0.0002

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