GENERAL INFO

Title: 000262397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O2S
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: -1116.73542283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7515 -0.1862 -2.1687 5.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2419 -103.3921 -105.1645 -1.2051 -7.2916 2.7996

JOB |

Energies

Energy Value Units
SCF Done: -1116.73538841 Eh
Zero-point correction 0.211436 Eh
Thermal correction to Energy 0.227453 Eh
Thermal correction to Enthalpy 0.228397 Eh
Thermal correction to Gibbs Free Energy 0.166516 Eh
Sum of electronic and zero-point Energies -1116.523952 Eh
Sum of electronic and thermal Energies -1116.507935 Eh
Sum of electronic and thermal Enthalpies -1116.506991 Eh
Sum of electronic and thermal Free Energies -1116.568873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5509 0.5770 -2.5032 5.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4207 -104.4219 -102.2657 0.8260 -7.9185 2.2449

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