GENERAL INFO

Title: 000271406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172079
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: -1154.54508467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4112 3.5076 2.8022 8.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2095 -109.0277 -106.9944 13.8173 11.1947 -1.4107

JOB |

Energies

Energy Value Units
SCF Done: -1154.54505125 Eh
Zero-point correction 0.213732 Eh
Thermal correction to Energy 0.231771 Eh
Thermal correction to Enthalpy 0.232715 Eh
Thermal correction to Gibbs Free Energy 0.166565 Eh
Sum of electronic and zero-point Energies -1154.331319 Eh
Sum of electronic and thermal Energies -1154.313281 Eh
Sum of electronic and thermal Enthalpies -1154.312336 Eh
Sum of electronic and thermal Free Energies -1154.378486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3184 4.4918 -1.1563 8.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5599 -107.5394 -106.6052 17.2178 -2.5728 0.4769

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