GENERAL INFO

Title: 000041792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 3 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: -1231.11634635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5505 -1.2257 0.4530 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8086 -113.0256 -107.6124 9.0723 -6.2025 -0.9112

JOB |

Energies

Energy Value Units
SCF Done: -1231.11633293 Eh
Zero-point correction 0.243962 Eh
Thermal correction to Energy 0.263175 Eh
Thermal correction to Enthalpy 0.264119 Eh
Thermal correction to Gibbs Free Energy 0.195166 Eh
Sum of electronic and zero-point Energies -1230.872371 Eh
Sum of electronic and thermal Energies -1230.853158 Eh
Sum of electronic and thermal Enthalpies -1230.852213 Eh
Sum of electronic and thermal Free Energies -1230.921166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4987 -1.3558 0.4852 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2179 -112.0531 -107.4444 9.2745 -3.8257 -2.3241

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