GENERAL INFO

Title: 000150331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1079.82617337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3119 2.9154 2.8354 4.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9384 -88.1155 -107.0467 -4.3808 -6.4518 -3.7394

JOB |

Energies

Energy Value Units
SCF Done: -1079.82617000 Eh
Zero-point correction 0.227328 Eh
Thermal correction to Energy 0.244609 Eh
Thermal correction to Enthalpy 0.245553 Eh
Thermal correction to Gibbs Free Energy 0.181825 Eh
Sum of electronic and zero-point Energies -1079.598842 Eh
Sum of electronic and thermal Energies -1079.581561 Eh
Sum of electronic and thermal Enthalpies -1079.580617 Eh
Sum of electronic and thermal Free Energies -1079.644345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8506 3.7589 1.3358 4.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1456 -90.0528 -100.2967 -9.9886 -3.2367 -8.2318

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