GENERAL INFO

Title: 000285997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178833
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: -809.366005220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3900 2.9881 -0.1633 6.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0352 -62.7781 -67.0077 -6.5003 0.3347 -0.2475

JOB |

Energies

Energy Value Units
SCF Done: -809.366007984 Eh
Zero-point correction 0.092569 Eh
Thermal correction to Energy 0.100462 Eh
Thermal correction to Enthalpy 0.101406 Eh
Thermal correction to Gibbs Free Energy 0.059872 Eh
Sum of electronic and zero-point Energies -809.273439 Eh
Sum of electronic and thermal Energies -809.265546 Eh
Sum of electronic and thermal Enthalpies -809.264602 Eh
Sum of electronic and thermal Free Energies -809.306136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9588 -1.5821 -0.0001 6.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4618 -65.6350 -67.0209 -5.5370 0.0030 0.0014

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