GENERAL INFO

Title: 000073007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 6 O 1 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: -1187.80851032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9275 0.5312 0.8096 1.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9806 -90.5862 -117.0684 -3.1636 -2.0590 -1.5742

JOB |

Energies

Energy Value Units
SCF Done: -1187.80851158 Eh
Zero-point correction 0.204328 Eh
Thermal correction to Energy 0.220260 Eh
Thermal correction to Enthalpy 0.221204 Eh
Thermal correction to Gibbs Free Energy 0.161195 Eh
Sum of electronic and zero-point Energies -1187.604183 Eh
Sum of electronic and thermal Energies -1187.588252 Eh
Sum of electronic and thermal Enthalpies -1187.587308 Eh
Sum of electronic and thermal Free Energies -1187.647317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9411 -0.5372 -0.7897 1.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7734 -90.7510 -116.7828 3.5048 1.9810 -2.4236

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