GENERAL INFO

Title: 000234481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O2S
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: -1154.74044480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0619 -1.8061 -1.3086 4.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0259 -114.3963 -106.2288 -3.2778 3.7916 -4.4188

JOB |

Energies

Energy Value Units
SCF Done: -1154.74045314 Eh
Zero-point correction 0.216953 Eh
Thermal correction to Energy 0.233833 Eh
Thermal correction to Enthalpy 0.234777 Eh
Thermal correction to Gibbs Free Energy 0.169118 Eh
Sum of electronic and zero-point Energies -1154.523501 Eh
Sum of electronic and thermal Energies -1154.506620 Eh
Sum of electronic and thermal Enthalpies -1154.505676 Eh
Sum of electronic and thermal Free Energies -1154.571335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1983 1.6957 -0.9851 4.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4249 -114.1911 -105.7243 -4.4958 -3.0138 3.4430

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