GENERAL INFO

Title: 000094575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1078.39911502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8143 -0.0662 -2.9560 8.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6040 -93.4196 -100.3334 2.8424 -15.7641 1.5286

JOB |

Energies

Energy Value Units
SCF Done: -1078.39912090 Eh
Zero-point correction 0.201013 Eh
Thermal correction to Energy 0.217801 Eh
Thermal correction to Enthalpy 0.218745 Eh
Thermal correction to Gibbs Free Energy 0.154768 Eh
Sum of electronic and zero-point Energies -1078.198108 Eh
Sum of electronic and thermal Energies -1078.181320 Eh
Sum of electronic and thermal Enthalpies -1078.180376 Eh
Sum of electronic and thermal Free Energies -1078.244352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8283 -0.2611 2.9075 8.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3808 -93.3134 -100.5873 -2.1948 -15.8554 -0.8232

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