GENERAL INFO

Title: 000181252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1119.07006166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9351 -2.4733 1.5806 5.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7097 -102.3986 -106.0207 -1.0044 6.1928 4.2663

JOB |

Energies

Energy Value Units
SCF Done: -1119.07007531 Eh
Zero-point correction 0.254435 Eh
Thermal correction to Energy 0.272257 Eh
Thermal correction to Enthalpy 0.273201 Eh
Thermal correction to Gibbs Free Energy 0.207921 Eh
Sum of electronic and zero-point Energies -1118.815640 Eh
Sum of electronic and thermal Energies -1118.797818 Eh
Sum of electronic and thermal Enthalpies -1118.796874 Eh
Sum of electronic and thermal Free Energies -1118.862154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1261 2.3678 -1.0407 5.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9548 -103.1128 -104.5560 2.1160 -6.1268 4.1600

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