GENERAL INFO

Title: 000101318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 N 4 O 2 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: -920.408683628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1789 -2.6167 0.0011 5.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5841 -77.7311 -68.2986 -18.0551 -0.0043 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -920.408693729 Eh
Zero-point correction 0.072378 Eh
Thermal correction to Energy 0.080914 Eh
Thermal correction to Enthalpy 0.081858 Eh
Thermal correction to Gibbs Free Energy 0.038301 Eh
Sum of electronic and zero-point Energies -920.336316 Eh
Sum of electronic and thermal Energies -920.327780 Eh
Sum of electronic and thermal Enthalpies -920.326836 Eh
Sum of electronic and thermal Free Energies -920.370393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4371 -2.0269 0.0011 5.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9628 -81.7019 -68.2984 -15.8590 -0.0042 0.0011

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