GENERAL INFO

Title: 000235702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4S
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: -809.318262488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7370 -1.4760 -0.0007 1.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3469 -66.1358 -67.2310 9.8488 0.0022 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -809.318247907 Eh
Zero-point correction 0.091464 Eh
Thermal correction to Energy 0.099276 Eh
Thermal correction to Enthalpy 0.100220 Eh
Thermal correction to Gibbs Free Energy 0.057767 Eh
Sum of electronic and zero-point Energies -809.226784 Eh
Sum of electronic and thermal Energies -809.218972 Eh
Sum of electronic and thermal Enthalpies -809.218028 Eh
Sum of electronic and thermal Free Energies -809.260481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8108 -1.4367 0.0007 1.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6566 -65.5642 -67.2308 -11.0676 0.0024 0.0003

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