GENERAL INFO

Title: 000286654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5S
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: -864.643389407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5064 1.8241 0.0004 4.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0233 -83.3021 -70.6053 12.6998 -0.0018 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -864.643467285 Eh
Zero-point correction 0.109412 Eh
Thermal correction to Energy 0.118100 Eh
Thermal correction to Enthalpy 0.119045 Eh
Thermal correction to Gibbs Free Energy 0.075088 Eh
Sum of electronic and zero-point Energies -864.534055 Eh
Sum of electronic and thermal Energies -864.525367 Eh
Sum of electronic and thermal Enthalpies -864.524423 Eh
Sum of electronic and thermal Free Energies -864.568379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1283 2.5680 0.0000 4.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3060 -77.3981 -70.6057 15.9150 -0.0019 -0.0011

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